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 1q82_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 0.000 176.719 176.600 0.199 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 0.161 0.000 0.812 8 R N 0.500 121.139 120.500 0.233 0.000 2.780 8 R HA 0.528 4.868 4.340 0.000 0.000 0.280 8 R C -1.994 174.410 176.300 0.173 0.000 1.016 8 R CA -0.857 55.343 56.100 0.168 0.000 0.854 8 R CB 0.790 31.165 30.300 0.125 0.000 1.293 8 R HN 0.184 nan 8.270 nan 0.000 0.483 9 V N 1.778 121.761 119.914 0.115 0.000 2.384 9 V HA 0.530 4.650 4.120 0.000 0.000 0.287 9 V C -0.590 175.556 176.094 0.086 0.000 1.020 9 V CA -0.537 61.817 62.300 0.091 0.000 0.850 9 V CB 1.556 33.410 31.823 0.053 0.000 0.987 9 V HN 0.506 nan 8.190 nan 0.000 0.436 10 V N 3.529 123.502 119.914 0.098 0.000 2.769 10 V HA 0.530 4.650 4.120 0.000 0.000 0.312 10 V C 0.097 176.198 176.094 0.011 0.000 1.061 10 V CA -0.578 61.767 62.300 0.075 0.000 0.931 10 V CB 2.559 34.484 31.823 0.170 0.000 1.010 10 V HN 0.825 nan 8.190 nan 0.000 0.433 11 T N 5.550 120.089 114.554 -0.026 0.000 2.753 11 T HA 0.517 4.867 4.350 0.000 0.000 0.297 11 T C -0.245 174.359 174.700 -0.161 0.000 0.981 11 T CA -0.196 61.864 62.100 -0.066 0.000 0.956 11 T CB 0.217 69.061 68.868 -0.041 0.000 0.936 11 T HN 0.323 nan 8.240 nan 0.000 0.463 12 I N 6.548 126.979 120.570 -0.232 0.000 2.325 12 I HA 0.319 4.489 4.170 0.000 0.000 0.291 12 I C -2.131 173.857 176.117 -0.215 0.000 1.019 12 I CA -3.407 57.642 61.300 -0.419 0.000 1.302 12 I CB 0.687 38.445 38.000 -0.403 0.000 1.401 12 I HN 0.293 nan 8.210 nan 0.000 0.485 13 P HA 0.317 nan 4.420 nan 0.000 0.285 13 P C -0.309 176.960 177.300 -0.051 0.000 1.259 13 P CA -0.376 62.686 63.100 -0.064 0.000 0.794 13 P CB 1.752 33.444 31.700 -0.013 0.000 0.940 14 L N 3.491 124.689 121.223 -0.041 0.000 3.141 14 L HA 0.299 4.639 4.340 0.000 0.000 0.267 14 L C 2.148 179.002 176.870 -0.027 0.000 1.281 14 L CA -0.317 54.502 54.840 -0.035 0.000 1.037 14 L CB -0.221 41.809 42.059 -0.048 0.000 1.407 14 L HN 0.346 nan 8.230 nan 0.000 0.566 15 R N -1.451 119.040 120.500 -0.015 0.000 2.148 15 R HA -0.076 4.264 4.340 0.000 0.000 0.227 15 R C 0.602 176.896 176.300 -0.010 0.000 1.103 15 R CA 1.138 57.231 56.100 -0.012 0.000 0.983 15 R CB -0.217 30.081 30.300 -0.003 0.000 0.874 15 R HN 0.167 nan 8.270 nan 0.000 0.451 16 D N 1.362 121.759 120.400 -0.004 0.000 2.363 16 D HA 0.022 4.662 4.640 0.000 0.000 0.220 16 D C 1.446 177.737 176.300 -0.015 0.000 0.994 16 D CA 1.027 55.026 54.000 -0.003 0.000 0.890 16 D CB 0.296 41.102 40.800 0.011 0.000 0.906 16 D HN 0.460 nan 8.370 nan 0.000 0.530 17 A N 0.443 123.247 122.820 -0.027 0.000 2.206 17 A HA -0.056 4.264 4.320 0.000 0.000 0.211 17 A C 1.935 179.491 177.584 -0.047 0.000 1.158 17 A CA 0.307 52.317 52.037 -0.045 0.000 0.761 17 A CB -0.201 18.761 19.000 -0.063 0.000 0.801 17 A HN 0.083 nan 8.150 nan 0.000 0.473 18 R N -0.600 119.880 120.500 -0.034 0.000 2.299 18 R HA 0.158 4.498 4.340 0.000 0.000 0.197 18 R C 1.910 178.197 176.300 -0.022 0.000 0.971 18 R CA 0.650 56.733 56.100 -0.030 0.000 1.030 18 R CB -0.122 30.165 30.300 -0.022 0.000 0.932 18 R HN 0.446 nan 8.270 nan 0.000 0.477 19 A N 1.017 123.825 122.820 -0.021 0.000 2.072 19 A HA -0.058 4.262 4.320 0.000 0.000 0.216 19 A C 0.797 178.370 177.584 -0.019 0.000 1.156 19 A CA 0.336 52.364 52.037 -0.015 0.000 0.701 19 A CB 0.080 19.074 19.000 -0.011 0.000 0.816 19 A HN 0.153 nan 8.150 nan 0.000 0.458 20 E N 1.181 121.361 120.200 -0.033 0.000 2.266 20 E HA 0.361 4.711 4.350 0.000 0.000 0.277 20 E C -2.535 174.034 176.600 -0.051 0.000 1.018 20 E CA -2.733 53.639 56.400 -0.047 0.000 0.840 20 E CB 0.706 30.364 29.700 -0.069 0.000 1.082 20 E HN 0.112 nan 8.360 nan 0.000 0.395 21 P HA -0.096 nan 4.420 nan 0.000 0.260 21 P C -0.094 177.179 177.300 -0.045 0.000 1.172 21 P CA 0.131 63.229 63.100 -0.004 0.000 0.760 21 P CB 0.601 32.331 31.700 0.050 0.000 0.773 22 N N 2.580 121.296 118.700 0.026 0.000 2.096 22 N HA -0.218 4.522 4.740 0.000 0.000 0.195 22 N C 1.643 177.153 175.510 0.001 0.000 1.017 22 N CA 1.585 54.639 53.050 0.007 0.000 0.870 22 N CB -0.869 37.636 38.487 0.031 0.000 1.024 22 N HN 0.682 nan 8.380 nan 0.000 0.434 23 H N -0.002 119.038 119.070 -0.050 0.000 2.567 23 H HA 0.097 4.653 4.556 0.000 0.000 0.276 23 H C 0.150 175.431 175.328 -0.078 0.000 1.016 23 H CA 0.729 56.745 56.048 -0.053 0.000 1.186 23 H CB -0.100 29.646 29.762 -0.027 0.000 1.351 23 H HN 0.205 nan 8.280 nan 0.000 0.605 24 K N 0.632 120.771 120.400 -0.434 0.000 2.592 24 K HA 0.258 4.578 4.320 0.000 0.000 0.203 24 K C 1.506 177.930 176.600 -0.294 0.000 1.070 24 K CA -0.349 55.700 56.287 -0.398 0.000 1.062 24 K CB 0.970 33.188 32.500 -0.471 0.000 0.814 24 K HN 0.047 nan 8.250 nan 0.000 0.502 25 R N 1.088 121.432 120.500 -0.261 0.000 2.080 25 R HA -0.167 4.173 4.340 0.000 0.000 0.236 25 R C 2.286 178.406 176.300 -0.301 0.000 1.137 25 R CA 1.829 57.791 56.100 -0.230 0.000 0.943 25 R CB -0.528 29.659 30.300 -0.188 0.000 0.846 25 R HN 0.251 nan 8.270 nan 0.000 0.431 26 A N 2.044 124.564 122.820 -0.500 0.000 1.881 26 A HA -0.322 3.998 4.320 0.000 0.000 0.219 26 A C 1.654 178.969 177.584 -0.449 0.000 1.215 26 A CA 2.499 54.072 52.037 -0.772 0.000 0.648 26 A CB -0.949 16.937 19.000 -1.857 0.000 0.832 26 A HN 0.356 nan 8.150 nan 0.000 0.455 27 D N -0.653 119.552 120.400 -0.326 0.000 2.103 27 D HA -0.186 4.454 4.640 0.000 0.000 0.190 27 D C 1.890 178.162 176.300 -0.046 0.000 0.997 27 D CA 1.835 55.812 54.000 -0.038 0.000 0.833 27 D CB -0.323 40.474 40.800 -0.006 0.000 0.961 27 D HN 0.412 nan 8.370 nan 0.000 0.447 28 K N 0.719 121.065 120.400 -0.090 0.000 2.113 28 K HA -0.073 4.247 4.320 0.000 0.000 0.208 28 K C 1.819 178.391 176.600 -0.047 0.000 1.047 28 K CA 1.493 57.744 56.287 -0.060 0.000 0.928 28 K CB -0.657 31.799 32.500 -0.074 0.000 0.716 28 K HN 0.133 nan 8.250 nan 0.000 0.446 29 A N -0.095 122.678 122.820 -0.078 0.000 1.902 29 A HA -0.148 4.172 4.320 0.000 0.000 0.217 29 A C 2.152 179.727 177.584 -0.014 0.000 1.181 29 A CA 1.867 53.870 52.037 -0.057 0.000 0.623 29 A CB -0.515 18.429 19.000 -0.094 0.000 0.818 29 A HN 0.370 nan 8.150 nan 0.000 0.443 30 M N -0.198 119.408 119.600 0.010 0.000 2.202 30 M HA -0.028 4.452 4.480 0.000 0.000 0.262 30 M C 1.744 178.072 176.300 0.047 0.000 1.063 30 M CA 1.301 56.638 55.300 0.062 0.000 1.097 30 M CB -0.562 32.124 32.600 0.143 0.000 1.382 30 M HN 0.459 nan 8.290 nan 0.000 0.413 31 I N -1.430 119.160 120.570 0.033 0.000 2.333 31 I HA -0.268 3.902 4.170 0.000 0.000 0.246 31 I C 1.978 178.117 176.117 0.036 0.000 1.106 31 I CA 0.791 62.110 61.300 0.030 0.000 1.411 31 I CB -0.376 37.636 38.000 0.020 0.000 1.082 31 I HN 0.232 nan 8.210 nan 0.000 0.420 32 L N 0.604 121.846 121.223 0.031 0.000 2.017 32 L HA -0.236 4.104 4.340 0.000 0.000 0.208 32 L C 2.570 179.488 176.870 0.081 0.000 1.073 32 L CA 1.605 56.475 54.840 0.050 0.000 0.745 32 L CB -0.522 41.555 42.059 0.029 0.000 0.894 32 L HN 0.210 nan 8.230 nan 0.000 0.432 33 I N -0.287 120.313 120.570 0.049 0.000 2.194 33 I HA -0.350 3.820 4.170 0.000 0.000 0.246 33 I C 2.883 179.052 176.117 0.086 0.000 1.093 33 I CA 1.463 62.794 61.300 0.052 0.000 1.355 33 I CB -0.402 37.609 38.000 0.019 0.000 1.046 33 I HN 0.315 nan 8.210 nan 0.000 0.413 34 R N 1.292 121.829 120.500 0.061 0.000 2.092 34 R HA -0.162 4.178 4.340 0.000 0.000 0.231 34 R C 1.992 178.332 176.300 0.067 0.000 1.119 34 R CA 1.463 57.591 56.100 0.046 0.000 0.970 34 R CB -0.116 30.200 30.300 0.027 0.000 0.864 34 R HN 0.414 nan 8.270 nan 0.000 0.440 35 E N -0.502 119.746 120.200 0.081 0.000 2.106 35 E HA -0.219 4.131 4.350 0.000 0.000 0.192 35 E C 1.928 178.596 176.600 0.112 0.000 0.984 35 E CA 0.887 57.331 56.400 0.074 0.000 0.806 35 E CB -0.259 29.479 29.700 0.063 0.000 0.750 35 E HN 0.489 nan 8.360 nan 0.000 0.458 36 H N 1.309 120.430 119.070 0.087 0.000 2.293 36 H HA -0.076 4.480 4.556 0.000 0.000 0.300 36 H C 2.257 177.743 175.328 0.264 0.000 1.082 36 H CA 1.310 57.471 56.048 0.189 0.000 1.308 36 H CB -0.053 29.820 29.762 0.185 0.000 1.375 36 H HN 0.107 nan 8.280 nan 0.000 0.495 37 L N 0.308 121.728 121.223 0.329 0.000 2.042 37 L HA -0.181 4.159 4.340 0.000 0.000 0.210 37 L C 3.102 180.100 176.870 0.213 0.000 1.076 37 L CA 1.082 56.073 54.840 0.252 0.000 0.749 37 L CB -0.593 41.458 42.059 -0.014 0.000 0.893 37 L HN 0.273 nan 8.230 nan 0.000 0.432 38 A N 0.073 122.953 122.820 0.100 0.000 1.933 38 A HA -0.246 4.074 4.320 0.000 0.000 0.218 38 A C 2.427 180.034 177.584 0.038 0.000 1.175 38 A CA 2.043 54.114 52.037 0.057 0.000 0.628 38 A CB -0.388 18.623 19.000 0.019 0.000 0.814 38 A HN 0.408 nan 8.150 nan 0.000 0.444 39 K N -1.354 119.027 120.400 -0.031 0.000 2.021 39 K HA -0.136 4.184 4.320 0.000 0.000 0.205 39 K C 1.786 178.262 176.600 -0.207 0.000 1.047 39 K CA 1.147 57.327 56.287 -0.179 0.000 0.943 39 K CB -0.373 31.910 32.500 -0.362 0.000 0.725 39 K HN 0.560 nan 8.250 nan 0.000 0.439 40 H N -1.117 117.938 119.070 -0.026 0.000 2.545 40 H HA -0.054 4.502 4.556 0.000 0.000 0.282 40 H C 0.472 175.721 175.328 -0.132 0.000 1.020 40 H CA 0.908 56.914 56.048 -0.070 0.000 1.243 40 H CB 0.188 29.900 29.762 -0.083 0.000 1.377 40 H HN 0.207 nan 8.280 nan 0.000 0.581 41 F N -0.027 119.945 119.950 0.037 0.000 2.698 41 F HA 0.187 4.714 4.527 0.000 0.000 0.304 41 F C 0.704 176.497 175.800 -0.012 0.000 1.108 41 F CA -0.372 57.641 58.000 0.022 0.000 1.263 41 F CB 0.425 39.439 39.000 0.023 0.000 1.013 41 F HN -0.285 nan 8.300 nan 0.000 0.532 42 S N 1.084 116.833 115.700 0.082 0.000 3.292 42 S HA -0.100 4.370 4.470 0.000 0.000 0.360 42 S C -0.248 174.379 174.600 0.045 0.000 0.930 42 S CA 0.266 58.484 58.200 0.030 0.000 1.317 42 S CB -1.250 61.951 63.200 0.003 0.000 0.920 42 S HN 0.135 nan 8.310 nan 0.000 0.540 43 V N 0.838 120.778 119.914 0.043 0.000 3.188 43 V HA 0.388 4.508 4.120 0.000 0.000 0.305 43 V C -0.293 175.802 176.094 0.002 0.000 1.232 43 V CA -1.242 61.070 62.300 0.019 0.000 1.043 43 V CB 2.292 34.126 31.823 0.018 0.000 1.068 43 V HN 0.389 nan 8.190 nan 0.000 0.439 44 D N 1.000 121.393 120.400 -0.011 0.000 2.389 44 D HA 0.245 4.885 4.640 0.000 0.000 0.247 44 D C 1.158 177.449 176.300 -0.015 0.000 1.128 44 D CA 0.002 53.994 54.000 -0.013 0.000 0.884 44 D CB 1.049 41.839 40.800 -0.015 0.000 1.194 44 D HN 0.632 nan 8.370 nan 0.000 0.441 45 E N 1.263 121.457 120.200 -0.010 0.000 2.331 45 E HA -0.176 4.174 4.350 0.000 0.000 0.199 45 E C 0.586 177.177 176.600 -0.015 0.000 1.008 45 E CA 0.690 57.085 56.400 -0.008 0.000 0.843 45 E CB 0.129 29.828 29.700 -0.001 0.000 0.761 45 E HN 0.485 nan 8.360 nan 0.000 0.507 46 D N 1.077 121.467 120.400 -0.017 0.000 2.183 46 D HA -0.082 4.558 4.640 0.000 0.000 0.203 46 D C 1.787 178.069 176.300 -0.030 0.000 0.969 46 D CA 1.080 55.069 54.000 -0.019 0.000 0.842 46 D CB 0.040 40.830 40.800 -0.016 0.000 0.957 46 D HN 0.196 nan 8.370 nan 0.000 0.484 47 A N 0.805 123.601 122.820 -0.040 0.000 2.208 47 A HA 0.101 4.421 4.320 0.000 0.000 0.209 47 A C 1.049 178.582 177.584 -0.084 0.000 1.161 47 A CA 0.026 52.025 52.037 -0.063 0.000 0.782 47 A CB 0.142 19.101 19.000 -0.069 0.000 0.816 47 A HN 0.011 nan 8.150 nan 0.000 0.477 48 V N 1.296 121.169 119.914 -0.068 0.000 2.427 48 V HA 0.255 4.375 4.120 0.000 0.000 0.268 48 V C 0.441 176.494 176.094 -0.069 0.000 1.046 48 V CA -0.325 61.925 62.300 -0.083 0.000 0.970 48 V CB 0.515 32.301 31.823 -0.061 0.000 1.001 48 V HN 0.561 nan 8.190 nan 0.000 0.476 49 R N 6.057 126.507 120.500 -0.084 0.000 2.295 49 R HA 0.593 4.933 4.340 0.000 0.000 0.324 49 R C -1.228 175.041 176.300 -0.050 0.000 0.968 49 R CA -0.552 55.514 56.100 -0.056 0.000 0.837 49 R CB 0.788 31.059 30.300 -0.049 0.000 1.133 49 R HN 0.712 nan 8.270 nan 0.000 0.450 50 L N 3.981 125.186 121.223 -0.031 0.000 2.264 50 L HA 0.305 4.645 4.340 0.000 0.000 0.289 50 L C -0.098 176.763 176.870 -0.014 0.000 1.044 50 L CA -0.944 53.882 54.840 -0.022 0.000 0.807 50 L CB 1.430 43.486 42.059 -0.005 0.000 1.192 50 L HN 0.728 nan 8.230 nan 0.000 0.425 51 D N 4.954 125.347 120.400 -0.012 0.000 2.424 51 D HA 0.085 4.725 4.640 0.000 0.000 0.244 51 D C -1.561 174.737 176.300 -0.005 0.000 1.134 51 D CA -1.124 52.872 54.000 -0.007 0.000 0.881 51 D CB 1.351 42.150 40.800 -0.003 0.000 1.191 51 D HN 0.232 nan 8.370 nan 0.000 0.445 52 P HA -0.295 nan 4.420 nan 0.000 0.219 52 P C 1.240 178.537 177.300 -0.004 0.000 1.151 52 P CA 1.856 64.946 63.100 -0.017 0.000 0.850 52 P CB -0.053 31.631 31.700 -0.026 0.000 0.784 53 S N -1.002 114.699 115.700 0.002 0.000 2.365 53 S HA -0.236 4.234 4.470 0.000 0.000 0.225 53 S C 1.911 176.525 174.600 0.023 0.000 1.039 53 S CA 1.580 59.786 58.200 0.010 0.000 1.033 53 S CB -1.737 61.468 63.200 0.008 0.000 0.887 53 S HN 0.103 nan 8.310 nan 0.000 0.447 54 I N 2.671 123.254 120.570 0.022 0.000 2.127 54 I HA -0.235 3.935 4.170 0.000 0.000 0.241 54 I C 2.861 179.020 176.117 0.070 0.000 1.075 54 I CA 1.844 63.165 61.300 0.034 0.000 1.334 54 I CB -0.798 37.216 38.000 0.023 0.000 1.040 54 I HN 0.380 nan 8.210 nan 0.000 0.405 55 N N 1.191 119.933 118.700 0.069 0.000 2.036 55 N HA -0.258 4.482 4.740 0.000 0.000 0.195 55 N C 1.724 177.332 175.510 0.163 0.000 1.037 55 N CA 1.911 55.033 53.050 0.120 0.000 0.855 55 N CB -0.116 38.376 38.487 0.009 0.000 1.033 55 N HN 0.332 nan 8.380 nan 0.000 0.423 56 E N -0.606 119.637 120.200 0.072 0.000 2.204 56 E HA -0.125 4.225 4.350 0.000 0.000 0.195 56 E C 1.885 178.555 176.600 0.117 0.000 0.990 56 E CA 0.853 57.302 56.400 0.080 0.000 0.821 56 E CB -0.166 29.551 29.700 0.028 0.000 0.750 56 E HN 0.535 nan 8.360 nan 0.000 0.477 57 A N 1.623 124.501 122.820 0.096 0.000 1.855 57 A HA -0.081 4.239 4.320 0.000 0.000 0.215 57 A C 2.433 180.072 177.584 0.091 0.000 1.191 57 A CA 1.589 53.670 52.037 0.073 0.000 0.613 57 A CB -0.742 18.285 19.000 0.045 0.000 0.829 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 A N -1.694 121.199 122.820 0.121 0.000 1.940 58 A HA -0.152 4.168 4.320 0.000 0.000 0.219 58 A C 1.744 179.368 177.584 0.066 0.000 1.176 58 A CA 1.436 53.517 52.037 0.073 0.000 0.631 58 A CB -0.809 18.238 19.000 0.078 0.000 0.814 58 A HN 0.736 nan 8.150 nan 0.000 0.446 59 W N -0.495 120.799 121.300 -0.009 0.000 3.345 59 W HA 0.452 5.112 4.660 -0.000 0.000 0.282 59 W C 2.206 178.722 176.519 -0.004 0.000 1.302 59 W CA -0.134 57.207 57.345 -0.007 0.000 1.724 59 W CB -0.297 29.159 29.460 -0.006 0.000 1.104 59 W HN 0.409 nan 8.180 nan 0.000 0.694 60 A N 1.163 124.088 122.820 0.175 0.000 1.915 60 A HA -0.238 4.082 4.320 0.000 0.000 0.220 60 A C 1.900 179.532 177.584 0.079 0.000 1.198 60 A CA 1.606 53.707 52.037 0.105 0.000 0.647 60 A CB -0.441 18.598 19.000 0.065 0.000 0.825 60 A HN 0.367 nan 8.150 nan 0.000 0.456 61 R N -1.087 119.444 120.500 0.052 0.000 2.552 61 R HA 0.413 4.753 4.340 0.000 0.000 0.314 61 R C 0.602 176.922 176.300 0.032 0.000 1.041 61 R CA 0.364 56.484 56.100 0.033 0.000 1.076 61 R CB -0.018 30.288 30.300 0.008 0.000 1.290 61 R HN 0.743 nan 8.270 nan 0.000 0.563 62 G N 0.922 109.765 108.800 0.071 0.000 2.592 62 G HA2 -0.250 3.710 3.960 0.000 0.000 0.684 62 G HA3 -0.250 3.710 3.960 0.000 0.000 0.684 62 G C -0.145 174.720 174.900 -0.058 0.000 1.291 62 G CA -0.394 44.750 45.100 0.074 0.000 0.891 62 G HN 0.259 nan 8.290 nan 0.000 0.544 63 R N -0.159 120.281 120.500 -0.100 0.000 2.148 63 R HA 0.207 4.547 4.340 0.000 0.000 0.223 63 R C 2.647 178.764 176.300 -0.306 0.000 1.088 63 R CA 2.239 58.102 56.100 -0.395 0.000 0.985 63 R CB -0.343 29.824 30.300 -0.221 0.000 0.880 63 R HN 0.989 nan 8.270 nan 0.000 0.451 64 A N -0.131 122.603 122.820 -0.144 0.000 2.267 64 A HA 0.137 4.457 4.320 0.000 0.000 0.213 64 A C -0.062 177.468 177.584 -0.090 0.000 1.192 64 A CA -0.050 51.928 52.037 -0.098 0.000 0.851 64 A CB 0.350 19.335 19.000 -0.025 0.000 0.881 64 A HN 0.206 nan 8.150 nan 0.000 0.494 65 N N 0.983 119.626 118.700 -0.094 0.000 2.918 65 N HA 0.169 4.909 4.740 0.000 0.000 0.270 65 N C -1.030 174.430 175.510 -0.084 0.000 1.536 65 N CA 0.076 53.084 53.050 -0.069 0.000 0.877 65 N CB 1.020 39.485 38.487 -0.037 0.000 1.190 65 N HN 0.017 nan 8.380 nan 0.000 0.492 66 T N 2.417 116.905 114.554 -0.110 0.000 2.909 66 T HA 0.334 4.684 4.350 0.000 0.000 0.289 66 T C -1.959 172.701 174.700 -0.067 0.000 1.005 66 T CA -0.852 61.182 62.100 -0.109 0.000 1.084 66 T CB 1.132 69.912 68.868 -0.146 0.000 0.975 66 T HN 0.255 nan 8.240 nan 0.000 0.509 67 P HA 0.173 nan 4.420 nan 0.000 0.275 67 P C 0.593 177.870 177.300 -0.039 0.000 1.228 67 P CA -0.392 62.687 63.100 -0.035 0.000 0.786 67 P CB 0.868 32.553 31.700 -0.025 0.000 0.927 68 S N 1.278 116.959 115.700 -0.032 0.000 2.474 68 S HA -0.019 4.451 4.470 0.000 0.000 0.235 68 S C 0.667 175.246 174.600 -0.035 0.000 0.997 68 S CA 0.683 58.865 58.200 -0.031 0.000 0.949 68 S CB -0.311 62.874 63.200 -0.024 0.000 0.766 68 S HN 0.492 nan 8.310 nan 0.000 0.517 69 K N -0.350 120.028 120.400 -0.036 0.000 2.430 69 K HA 0.745 5.065 4.320 0.000 0.000 0.268 69 K C -1.641 174.933 176.600 -0.043 0.000 1.043 69 K CA -0.864 55.396 56.287 -0.045 0.000 0.899 69 K CB 2.175 34.652 32.500 -0.038 0.000 1.472 69 K HN 0.153 nan 8.250 nan 0.000 0.451 70 I N 0.776 121.314 120.570 -0.053 0.000 2.731 70 I HA 0.220 4.390 4.170 0.000 0.000 0.286 70 I C -1.624 174.466 176.117 -0.044 0.000 1.421 70 I CA -0.451 60.825 61.300 -0.040 0.000 1.071 70 I CB 1.508 39.486 38.000 -0.035 0.000 1.375 70 I HN 0.486 nan 8.210 nan 0.000 0.425 71 R N 5.499 125.984 120.500 -0.025 0.000 2.298 71 R HA 0.597 4.937 4.340 0.000 0.000 0.310 71 R C -1.061 175.234 176.300 -0.009 0.000 1.068 71 R CA -0.326 55.764 56.100 -0.016 0.000 0.957 71 R CB 1.690 31.986 30.300 -0.006 0.000 1.003 71 R HN 0.370 nan 8.270 nan 0.000 0.454 72 V N 4.109 124.021 119.914 -0.003 0.000 2.588 72 V HA 0.357 4.477 4.120 0.000 0.000 0.304 72 V C -0.671 175.438 176.094 0.025 0.000 1.042 72 V CA -0.896 61.406 62.300 0.003 0.000 0.877 72 V CB 1.922 33.738 31.823 -0.011 0.000 0.996 72 V HN 0.679 nan 8.190 nan 0.000 0.425 73 R N 4.625 125.136 120.500 0.018 0.000 2.229 73 R HA 0.790 5.130 4.340 0.000 0.000 0.332 73 R C -0.561 175.742 176.300 0.004 0.000 0.989 73 R CA -0.012 56.109 56.100 0.035 0.000 0.842 73 R CB 1.208 31.528 30.300 0.034 0.000 1.119 73 R HN 0.836 nan 8.270 nan 0.000 0.456 74 A N 2.970 125.793 122.820 0.005 0.000 2.413 74 A HA 0.854 5.174 4.320 0.000 0.000 0.307 74 A C -1.423 176.160 177.584 -0.000 0.000 1.087 74 A CA -0.630 51.328 52.037 -0.132 0.000 0.750 74 A CB 1.958 20.635 19.000 -0.538 0.000 1.296 74 A HN 0.804 nan 8.150 nan 0.000 0.423 75 A N 0.946 123.760 122.820 -0.010 0.000 2.435 75 A HA 0.843 5.163 4.320 0.000 0.000 0.304 75 A C -0.345 177.308 177.584 0.114 0.000 1.064 75 A CA -0.652 51.489 52.037 0.173 0.000 0.727 75 A CB 1.253 20.414 19.000 0.267 0.000 1.284 75 A HN 1.032 nan 8.150 nan 0.000 0.415 76 R N 0.957 121.606 120.500 0.249 0.000 2.670 76 R HA 0.816 5.156 4.340 0.000 0.000 0.289 76 R C -1.043 175.375 176.300 0.197 0.000 0.965 76 R CA -0.357 55.806 56.100 0.105 0.000 0.899 76 R CB 0.984 31.447 30.300 0.271 0.000 1.173 76 R HN 1.296 nan 8.270 nan 0.000 0.456 77 F N -0.293 119.692 119.950 0.058 0.000 3.749 77 F HA 0.382 4.909 4.527 0.000 0.000 0.319 77 F C -0.991 174.826 175.800 0.028 0.000 0.973 77 F CA -0.527 57.498 58.000 0.041 0.000 0.800 77 F CB 0.047 39.067 39.000 0.033 0.000 1.713 77 F HN 0.844 nan 8.300 nan 0.000 0.447 78 E N -0.201 120.288 120.200 0.482 0.000 8.397 78 E HA -0.178 4.172 4.350 0.000 0.000 0.427 78 E C -0.019 176.659 176.600 0.130 0.000 1.445 78 E CA 1.101 57.686 56.400 0.308 0.000 2.591 78 E CB -0.643 29.199 29.700 0.237 0.000 1.208 78 E HN 0.925 nan 8.360 nan 0.000 0.380 79 E N 0.505 120.759 120.200 0.090 0.000 2.478 79 E HA 0.094 4.444 4.350 0.000 0.000 0.194 79 E C 1.273 177.890 176.600 0.029 0.000 1.045 79 E CA 1.388 57.820 56.400 0.053 0.000 0.868 79 E CB 0.221 29.948 29.700 0.046 0.000 0.885 79 E HN 0.443 nan 8.360 nan 0.000 0.505 80 E N 0.383 120.592 120.200 0.015 0.000 2.572 80 E HA 0.230 4.580 4.350 0.000 0.000 0.220 80 E C -0.256 176.334 176.600 -0.016 0.000 0.945 80 E CA 0.258 56.657 56.400 -0.001 0.000 1.070 80 E CB 0.565 30.261 29.700 -0.007 0.000 1.090 80 E HN 0.253 nan 8.360 nan 0.000 0.506 81 G N 2.303 111.086 108.800 -0.028 0.000 3.172 81 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 81 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 81 G C -0.570 174.265 174.900 -0.107 0.000 1.009 81 G CA 0.184 45.253 45.100 -0.052 0.000 0.787 81 G HN 0.274 nan 8.290 nan 0.000 0.559 82 E N 0.358 120.439 120.200 -0.198 0.000 2.432 82 E HA 0.792 5.142 4.350 0.000 0.000 0.279 82 E C -0.504 175.882 176.600 -0.356 0.000 1.099 82 E CA -0.869 55.379 56.400 -0.254 0.000 0.859 82 E CB 1.051 30.577 29.700 -0.290 0.000 1.402 82 E HN 2.141 nan 8.360 nan 0.000 0.451 83 A N 1.230 123.865 122.820 -0.308 0.000 2.422 83 A HA 0.716 5.036 4.320 0.000 0.000 0.302 83 A C -1.177 176.249 177.584 -0.264 0.000 1.041 83 A CA -0.731 51.109 52.037 -0.327 0.000 0.708 83 A CB 1.087 19.872 19.000 -0.359 0.000 1.257 83 A HN 0.523 nan 8.150 nan 0.000 0.414 84 I N 2.623 123.072 120.570 -0.202 0.000 2.433 84 I HA 0.550 4.720 4.170 0.000 0.000 0.292 84 I C -0.752 175.312 176.117 -0.087 0.000 1.001 84 I CA -0.784 60.461 61.300 -0.091 0.000 1.119 84 I CB 1.916 39.933 38.000 0.028 0.000 1.289 84 I HN 0.416 nan 8.210 nan 0.000 0.438 85 V N 5.078 124.943 119.914 -0.081 0.000 3.102 85 V HA 0.648 4.768 4.120 0.000 0.000 0.312 85 V C -0.670 175.405 176.094 -0.031 0.000 1.135 85 V CA -0.639 61.617 62.300 -0.074 0.000 1.022 85 V CB 2.346 34.101 31.823 -0.113 0.000 1.056 85 V HN 0.929 nan 8.190 nan 0.000 0.436 86 E N 0.955 121.144 120.200 -0.019 0.000 2.416 86 E HA 0.756 5.106 4.350 0.000 0.000 0.280 86 E C -0.497 176.104 176.600 0.001 0.000 1.055 86 E CA -0.779 55.619 56.400 -0.004 0.000 0.825 86 E CB 1.720 31.422 29.700 0.004 0.000 1.312 86 E HN 0.979 nan 8.360 nan 0.000 0.452 87 A N 0.980 123.803 122.820 0.005 0.000 2.377 87 A HA 0.216 4.536 4.320 0.000 0.000 0.274 87 A C -0.035 177.554 177.584 0.009 0.000 1.178 87 A CA 0.585 52.627 52.037 0.007 0.000 0.836 87 A CB -0.054 18.952 19.000 0.010 0.000 1.111 87 A HN 0.655 nan 8.150 nan 0.000 0.517 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440