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 1s72_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 0.000 176.727 176.600 0.211 0.000 1.382 7 E CA 0.000 56.542 56.400 0.236 0.000 0.976 7 E CB 0.000 29.793 29.700 0.154 0.000 0.812 8 R N 0.710 121.354 120.500 0.240 0.000 2.828 8 R HA 0.449 4.789 4.340 0.000 0.000 0.280 8 R C -2.049 174.361 176.300 0.185 0.000 1.020 8 R CA -0.864 55.342 56.100 0.177 0.000 0.855 8 R CB 0.702 31.084 30.300 0.137 0.000 1.278 8 R HN 0.189 nan 8.270 nan 0.000 0.495 9 V N 1.978 121.963 119.914 0.118 0.000 2.394 9 V HA 0.551 4.671 4.120 0.000 0.000 0.282 9 V C -0.447 175.702 176.094 0.091 0.000 1.031 9 V CA -0.481 61.876 62.300 0.094 0.000 0.881 9 V CB 1.509 33.365 31.823 0.055 0.000 0.982 9 V HN 0.507 nan 8.190 nan 0.000 0.451 10 V N 3.501 123.477 119.914 0.103 0.000 2.823 10 V HA 0.499 4.619 4.120 0.000 0.000 0.312 10 V C 0.016 176.121 176.094 0.019 0.000 1.072 10 V CA -0.572 61.777 62.300 0.082 0.000 0.937 10 V CB 2.672 34.603 31.823 0.181 0.000 1.013 10 V HN 0.843 nan 8.190 nan 0.000 0.430 11 T N 5.614 120.156 114.554 -0.020 0.000 2.753 11 T HA 0.507 4.857 4.350 0.000 0.000 0.297 11 T C -0.267 174.335 174.700 -0.163 0.000 0.981 11 T CA -0.204 61.858 62.100 -0.065 0.000 0.956 11 T CB 0.140 68.984 68.868 -0.041 0.000 0.936 11 T HN 0.315 nan 8.240 nan 0.000 0.463 12 I N 6.552 126.977 120.570 -0.241 0.000 2.325 12 I HA 0.316 4.486 4.170 0.000 0.000 0.291 12 I C -2.102 173.878 176.117 -0.229 0.000 1.019 12 I CA -3.645 57.391 61.300 -0.441 0.000 1.302 12 I CB 0.539 38.281 38.000 -0.431 0.000 1.401 12 I HN 0.292 nan 8.210 nan 0.000 0.485 13 P HA 0.296 nan 4.420 nan 0.000 0.286 13 P C -0.196 177.069 177.300 -0.059 0.000 1.269 13 P CA -0.321 62.734 63.100 -0.074 0.000 0.787 13 P CB 1.655 33.342 31.700 -0.022 0.000 0.920 14 L N 3.544 124.738 121.223 -0.049 0.000 3.110 14 L HA 0.275 4.615 4.340 0.000 0.000 0.266 14 L C 2.276 179.126 176.870 -0.032 0.000 1.257 14 L CA -0.301 54.513 54.840 -0.043 0.000 1.038 14 L CB -0.315 41.711 42.059 -0.056 0.000 1.395 14 L HN 0.336 nan 8.230 nan 0.000 0.566 15 R N -1.077 119.410 120.500 -0.021 0.000 2.152 15 R HA -0.123 4.217 4.340 0.000 0.000 0.232 15 R C 0.688 176.980 176.300 -0.013 0.000 1.117 15 R CA 1.392 57.482 56.100 -0.016 0.000 0.981 15 R CB -0.321 29.974 30.300 -0.007 0.000 0.870 15 R HN 0.185 nan 8.270 nan 0.000 0.451 16 D N 1.218 121.615 120.400 -0.006 0.000 2.371 16 D HA 0.009 4.649 4.640 0.000 0.000 0.221 16 D C 1.568 177.858 176.300 -0.016 0.000 0.986 16 D CA 1.099 55.096 54.000 -0.004 0.000 0.899 16 D CB 0.232 41.038 40.800 0.010 0.000 0.902 16 D HN 0.477 nan 8.370 nan 0.000 0.530 17 A N 0.568 123.371 122.820 -0.029 0.000 2.119 17 A HA -0.088 4.232 4.320 0.000 0.000 0.217 17 A C 2.042 179.598 177.584 -0.048 0.000 1.153 17 A CA 0.427 52.436 52.037 -0.047 0.000 0.692 17 A CB -0.221 18.738 19.000 -0.068 0.000 0.799 17 A HN 0.093 nan 8.150 nan 0.000 0.458 18 R N -0.421 120.057 120.500 -0.036 0.000 2.235 18 R HA 0.029 4.369 4.340 0.000 0.000 0.213 18 R C 2.130 178.417 176.300 -0.022 0.000 1.059 18 R CA 0.815 56.897 56.100 -0.030 0.000 0.997 18 R CB -0.278 30.009 30.300 -0.023 0.000 0.884 18 R HN 0.483 nan 8.270 nan 0.000 0.462 19 A N 1.062 123.871 122.820 -0.019 0.000 2.014 19 A HA -0.097 4.223 4.320 0.000 0.000 0.218 19 A C 0.960 178.535 177.584 -0.015 0.000 1.163 19 A CA 0.462 52.491 52.037 -0.013 0.000 0.652 19 A CB -0.033 18.962 19.000 -0.009 0.000 0.808 19 A HN 0.191 nan 8.150 nan 0.000 0.449 20 E N 0.838 121.022 120.200 -0.028 0.000 2.349 20 E HA 0.342 4.692 4.350 0.000 0.000 0.265 20 E C -2.503 174.075 176.600 -0.036 0.000 1.064 20 E CA -2.525 53.852 56.400 -0.037 0.000 0.886 20 E CB 0.546 30.209 29.700 -0.061 0.000 1.036 20 E HN 0.129 nan 8.360 nan 0.000 0.413 21 P HA -0.031 nan 4.420 nan 0.000 0.265 21 P C -0.161 177.130 177.300 -0.016 0.000 1.193 21 P CA 0.016 63.129 63.100 0.021 0.000 0.765 21 P CB 0.612 32.373 31.700 0.102 0.000 0.823 22 N N 2.135 120.861 118.700 0.044 0.000 2.132 22 N HA -0.202 4.538 4.740 0.000 0.000 0.191 22 N C 1.587 177.102 175.510 0.008 0.000 1.015 22 N CA 1.427 54.487 53.050 0.016 0.000 0.864 22 N CB -0.806 37.700 38.487 0.033 0.000 1.006 22 N HN 0.668 nan 8.380 nan 0.000 0.430 23 H N -0.091 118.954 119.070 -0.041 0.000 2.563 23 H HA 0.140 4.696 4.556 0.000 0.000 0.272 23 H C 0.068 175.362 175.328 -0.058 0.000 1.005 23 H CA 0.615 56.638 56.048 -0.040 0.000 1.171 23 H CB -0.064 29.689 29.762 -0.016 0.000 1.351 23 H HN 0.179 nan 8.280 nan 0.000 0.602 24 K N 0.639 120.765 120.400 -0.457 0.000 2.592 24 K HA 0.261 4.581 4.320 0.000 0.000 0.203 24 K C 1.443 177.872 176.600 -0.287 0.000 1.070 24 K CA -0.334 55.713 56.287 -0.401 0.000 1.062 24 K CB 0.996 33.218 32.500 -0.463 0.000 0.814 24 K HN 0.039 nan 8.250 nan 0.000 0.502 25 R N 1.114 121.458 120.500 -0.260 0.000 2.082 25 R HA -0.145 4.195 4.340 0.000 0.000 0.234 25 R C 2.303 178.414 176.300 -0.314 0.000 1.136 25 R CA 1.790 57.750 56.100 -0.233 0.000 0.935 25 R CB -0.551 29.631 30.300 -0.198 0.000 0.842 25 R HN 0.239 nan 8.270 nan 0.000 0.430 26 A N 2.082 124.584 122.820 -0.530 0.000 1.909 26 A HA -0.326 3.994 4.320 0.000 0.000 0.221 26 A C 1.651 178.954 177.584 -0.469 0.000 1.223 26 A CA 2.515 54.046 52.037 -0.842 0.000 0.658 26 A CB -0.914 16.865 19.000 -2.035 0.000 0.831 26 A HN 0.344 nan 8.150 nan 0.000 0.462 27 D N -0.819 119.406 120.400 -0.291 0.000 2.092 27 D HA -0.149 4.491 4.640 0.000 0.000 0.193 27 D C 1.922 178.207 176.300 -0.027 0.000 0.994 27 D CA 1.786 55.788 54.000 0.003 0.000 0.828 27 D CB -0.260 40.560 40.800 0.033 0.000 0.963 27 D HN 0.436 nan 8.370 nan 0.000 0.450 28 K N 0.821 121.171 120.400 -0.083 0.000 2.097 28 K HA 0.030 4.350 4.320 0.000 0.000 0.206 28 K C 1.817 178.388 176.600 -0.048 0.000 1.049 28 K CA 1.310 57.563 56.287 -0.057 0.000 0.933 28 K CB -0.619 31.838 32.500 -0.072 0.000 0.717 28 K HN 0.078 nan 8.250 nan 0.000 0.442 29 A N 0.336 123.104 122.820 -0.086 0.000 1.865 29 A HA -0.193 4.127 4.320 0.000 0.000 0.217 29 A C 2.181 179.751 177.584 -0.024 0.000 1.191 29 A CA 2.125 54.119 52.037 -0.071 0.000 0.623 29 A CB -0.628 18.299 19.000 -0.122 0.000 0.826 29 A HN 0.387 nan 8.150 nan 0.000 0.444 30 M N -0.315 119.286 119.600 0.001 0.000 2.267 30 M HA -0.054 4.426 4.480 0.000 0.000 0.263 30 M C 1.693 178.022 176.300 0.047 0.000 1.063 30 M CA 1.280 56.616 55.300 0.060 0.000 1.090 30 M CB -0.587 32.102 32.600 0.149 0.000 1.392 30 M HN 0.473 nan 8.290 nan 0.000 0.422 31 I N -1.665 118.925 120.570 0.032 0.000 2.400 31 I HA -0.239 3.931 4.170 0.000 0.000 0.248 31 I C 1.938 178.077 176.117 0.036 0.000 1.109 31 I CA 0.642 61.961 61.300 0.032 0.000 1.425 31 I CB -0.315 37.699 38.000 0.022 0.000 1.094 31 I HN 0.212 nan 8.210 nan 0.000 0.425 32 L N 0.659 121.900 121.223 0.030 0.000 2.042 32 L HA -0.243 4.097 4.340 0.000 0.000 0.210 32 L C 2.545 179.463 176.870 0.080 0.000 1.076 32 L CA 1.618 56.487 54.840 0.048 0.000 0.749 32 L CB -0.489 41.585 42.059 0.024 0.000 0.893 32 L HN 0.222 nan 8.230 nan 0.000 0.432 33 I N -0.429 120.170 120.570 0.048 0.000 2.264 33 I HA -0.330 3.840 4.170 0.000 0.000 0.248 33 I C 2.858 179.028 176.117 0.088 0.000 1.111 33 I CA 1.327 62.658 61.300 0.052 0.000 1.382 33 I CB -0.349 37.663 38.000 0.021 0.000 1.060 33 I HN 0.288 nan 8.210 nan 0.000 0.418 34 R N 1.261 121.800 120.500 0.065 0.000 2.090 34 R HA -0.150 4.190 4.340 0.000 0.000 0.228 34 R C 2.011 178.354 176.300 0.071 0.000 1.110 34 R CA 1.418 57.548 56.100 0.052 0.000 0.973 34 R CB -0.057 30.262 30.300 0.031 0.000 0.869 34 R HN 0.407 nan 8.270 nan 0.000 0.440 35 E N -0.619 119.632 120.200 0.085 0.000 2.107 35 E HA -0.208 4.142 4.350 0.000 0.000 0.191 35 E C 1.905 178.577 176.600 0.121 0.000 0.982 35 E CA 0.772 57.218 56.400 0.078 0.000 0.809 35 E CB -0.256 29.482 29.700 0.064 0.000 0.756 35 E HN 0.479 nan 8.360 nan 0.000 0.459 36 H N 1.468 120.596 119.070 0.096 0.000 2.293 36 H HA -0.058 4.498 4.556 0.000 0.000 0.300 36 H C 2.193 177.686 175.328 0.275 0.000 1.082 36 H CA 1.263 57.430 56.048 0.199 0.000 1.308 36 H CB -0.007 29.864 29.762 0.181 0.000 1.375 36 H HN 0.113 nan 8.280 nan 0.000 0.495 37 L N 0.283 121.712 121.223 0.342 0.000 2.083 37 L HA -0.148 4.192 4.340 0.000 0.000 0.209 37 L C 3.125 180.133 176.870 0.231 0.000 1.083 37 L CA 0.969 55.983 54.840 0.290 0.000 0.752 37 L CB -0.586 41.495 42.059 0.037 0.000 0.899 37 L HN 0.262 nan 8.230 nan 0.000 0.433 38 A N 0.327 123.215 122.820 0.113 0.000 1.902 38 A HA -0.258 4.062 4.320 0.000 0.000 0.217 38 A C 2.442 180.052 177.584 0.045 0.000 1.181 38 A CA 2.126 54.200 52.037 0.063 0.000 0.623 38 A CB -0.425 18.590 19.000 0.025 0.000 0.818 38 A HN 0.388 nan 8.150 nan 0.000 0.443 39 K N -1.401 118.985 120.400 -0.023 0.000 2.007 39 K HA -0.161 4.159 4.320 0.000 0.000 0.206 39 K C 1.836 178.306 176.600 -0.218 0.000 1.047 39 K CA 1.297 57.483 56.287 -0.168 0.000 0.937 39 K CB -0.379 31.925 32.500 -0.326 0.000 0.718 39 K HN 0.592 nan 8.250 nan 0.000 0.438 40 H N -1.178 117.860 119.070 -0.053 0.000 2.545 40 H HA -0.053 4.503 4.556 0.000 0.000 0.282 40 H C 0.587 175.802 175.328 -0.188 0.000 1.020 40 H CA 0.929 56.901 56.048 -0.126 0.000 1.243 40 H CB 0.189 29.842 29.762 -0.181 0.000 1.377 40 H HN 0.212 nan 8.280 nan 0.000 0.581 41 F N 0.006 119.975 119.950 0.030 0.000 2.683 41 F HA 0.179 4.706 4.527 0.000 0.000 0.306 41 F C 0.740 176.532 175.800 -0.013 0.000 1.102 41 F CA -0.279 57.732 58.000 0.018 0.000 1.244 41 F CB 0.470 39.481 39.000 0.019 0.000 1.029 41 F HN -0.281 nan 8.300 nan 0.000 0.545 42 S N 1.059 116.809 115.700 0.084 0.000 3.356 42 S HA -0.106 4.364 4.470 0.000 0.000 0.376 42 S C -0.231 174.395 174.600 0.045 0.000 0.924 42 S CA 0.221 58.438 58.200 0.030 0.000 1.316 42 S CB -1.307 61.895 63.200 0.004 0.000 0.922 42 S HN 0.124 nan 8.310 nan 0.000 0.553 43 V N 0.780 120.720 119.914 0.044 0.000 3.188 43 V HA 0.418 4.538 4.120 0.000 0.000 0.305 43 V C -0.252 175.844 176.094 0.003 0.000 1.232 43 V CA -1.215 61.096 62.300 0.019 0.000 1.043 43 V CB 2.316 34.147 31.823 0.013 0.000 1.068 43 V HN 0.383 nan 8.190 nan 0.000 0.439 44 D N 0.890 121.284 120.400 -0.010 0.000 2.345 44 D HA 0.258 4.898 4.640 0.000 0.000 0.247 44 D C 1.178 177.469 176.300 -0.015 0.000 1.108 44 D CA -0.080 53.912 54.000 -0.012 0.000 0.894 44 D CB 1.069 41.861 40.800 -0.014 0.000 1.203 44 D HN 0.616 nan 8.370 nan 0.000 0.430 45 E N 1.183 121.377 120.200 -0.009 0.000 2.209 45 E HA -0.198 4.152 4.350 0.000 0.000 0.196 45 E C 0.657 177.249 176.600 -0.014 0.000 0.993 45 E CA 0.828 57.224 56.400 -0.006 0.000 0.819 45 E CB 0.080 29.780 29.700 0.001 0.000 0.745 45 E HN 0.506 nan 8.360 nan 0.000 0.477 46 D N 0.857 121.247 120.400 -0.016 0.000 2.219 46 D HA -0.097 4.543 4.640 0.000 0.000 0.205 46 D C 1.625 177.906 176.300 -0.030 0.000 0.970 46 D CA 1.084 55.073 54.000 -0.019 0.000 0.851 46 D CB 0.071 40.862 40.800 -0.016 0.000 0.943 46 D HN 0.181 nan 8.370 nan 0.000 0.488 47 A N 0.667 123.463 122.820 -0.040 0.000 2.275 47 A HA 0.172 4.492 4.320 0.000 0.000 0.212 47 A C 0.872 178.402 177.584 -0.091 0.000 1.201 47 A CA -0.090 51.908 52.037 -0.065 0.000 0.843 47 A CB 0.363 19.321 19.000 -0.070 0.000 0.873 47 A HN -0.020 nan 8.150 nan 0.000 0.492 48 V N 1.298 121.168 119.914 -0.072 0.000 2.406 48 V HA 0.312 4.432 4.120 0.000 0.000 0.272 48 V C 0.373 176.422 176.094 -0.074 0.000 1.043 48 V CA -0.481 61.765 62.300 -0.090 0.000 0.915 48 V CB 0.858 32.642 31.823 -0.065 0.000 0.988 48 V HN 0.581 nan 8.190 nan 0.000 0.466 49 R N 5.928 126.374 120.500 -0.091 0.000 2.338 49 R HA 0.635 4.975 4.340 0.000 0.000 0.317 49 R C -1.387 174.881 176.300 -0.053 0.000 0.968 49 R CA -0.578 55.485 56.100 -0.061 0.000 0.849 49 R CB 0.913 31.179 30.300 -0.056 0.000 1.128 49 R HN 0.700 nan 8.270 nan 0.000 0.448 50 L N 3.842 125.046 121.223 -0.031 0.000 2.272 50 L HA 0.311 4.651 4.340 0.000 0.000 0.289 50 L C -0.226 176.637 176.870 -0.012 0.000 1.032 50 L CA -0.980 53.848 54.840 -0.020 0.000 0.810 50 L CB 1.567 43.625 42.059 -0.002 0.000 1.205 50 L HN 0.742 nan 8.230 nan 0.000 0.422 51 D N 4.853 125.247 120.400 -0.010 0.000 2.390 51 D HA 0.102 4.742 4.640 0.000 0.000 0.249 51 D C -1.562 174.738 176.300 0.000 0.000 1.144 51 D CA -1.189 52.808 54.000 -0.004 0.000 0.880 51 D CB 1.394 42.194 40.800 -0.001 0.000 1.182 51 D HN 0.235 nan 8.370 nan 0.000 0.451 52 P HA -0.284 nan 4.420 nan 0.000 0.219 52 P C 1.159 178.462 177.300 0.005 0.000 1.149 52 P CA 1.645 64.740 63.100 -0.009 0.000 0.835 52 P CB -0.030 31.658 31.700 -0.019 0.000 0.778 53 S N -1.019 114.686 115.700 0.008 0.000 2.365 53 S HA -0.216 4.254 4.470 0.000 0.000 0.225 53 S C 1.906 176.524 174.600 0.029 0.000 1.039 53 S CA 1.448 59.657 58.200 0.016 0.000 1.033 53 S CB -1.691 61.516 63.200 0.012 0.000 0.887 53 S HN 0.119 nan 8.310 nan 0.000 0.447 54 I N 2.554 123.141 120.570 0.029 0.000 2.226 54 I HA -0.191 3.979 4.170 0.000 0.000 0.245 54 I C 2.817 178.983 176.117 0.081 0.000 1.100 54 I CA 1.628 62.952 61.300 0.040 0.000 1.374 54 I CB -0.652 37.364 38.000 0.028 0.000 1.057 54 I HN 0.363 nan 8.210 nan 0.000 0.413 55 N N 1.187 119.939 118.700 0.087 0.000 2.058 55 N HA -0.224 4.516 4.740 0.000 0.000 0.191 55 N C 1.743 177.381 175.510 0.214 0.000 1.037 55 N CA 1.702 54.847 53.050 0.158 0.000 0.848 55 N CB -0.071 38.442 38.487 0.044 0.000 1.021 55 N HN 0.303 nan 8.380 nan 0.000 0.422 56 E N -0.462 119.799 120.200 0.102 0.000 2.153 56 E HA -0.134 4.216 4.350 0.000 0.000 0.194 56 E C 1.860 178.539 176.600 0.131 0.000 0.988 56 E CA 0.926 57.389 56.400 0.105 0.000 0.811 56 E CB -0.170 29.556 29.700 0.044 0.000 0.746 56 E HN 0.519 nan 8.360 nan 0.000 0.466 57 A N 1.526 124.407 122.820 0.102 0.000 1.873 57 A HA -0.058 4.262 4.320 0.000 0.000 0.215 57 A C 2.400 180.032 177.584 0.079 0.000 1.186 57 A CA 1.550 53.630 52.037 0.072 0.000 0.616 57 A CB -0.581 18.445 19.000 0.044 0.000 0.823 57 A HN 0.287 nan 8.150 nan 0.000 0.442 58 A N -2.014 120.869 122.820 0.106 0.000 2.015 58 A HA -0.079 4.241 4.320 0.000 0.000 0.219 58 A C 1.643 179.216 177.584 -0.019 0.000 1.163 58 A CA 1.170 53.225 52.037 0.031 0.000 0.646 58 A CB -0.682 18.333 19.000 0.025 0.000 0.806 58 A HN 0.724 nan 8.150 nan 0.000 0.448 59 W N -0.760 120.534 121.300 -0.011 0.000 3.316 59 W HA 0.476 5.136 4.660 0.000 0.000 0.327 59 W C 2.126 178.641 176.519 -0.006 0.000 1.232 59 W CA -0.124 57.216 57.345 -0.008 0.000 1.805 59 W CB -0.127 29.328 29.460 -0.008 0.000 1.090 59 W HN 0.370 nan 8.180 nan 0.000 0.654 60 A N 1.052 123.969 122.820 0.161 0.000 1.927 60 A HA -0.215 4.105 4.320 0.000 0.000 0.220 60 A C 1.882 179.510 177.584 0.074 0.000 1.185 60 A CA 1.475 53.572 52.037 0.100 0.000 0.639 60 A CB -0.384 18.651 19.000 0.059 0.000 0.820 60 A HN 0.341 nan 8.150 nan 0.000 0.451 61 R N -1.025 119.501 120.500 0.044 0.000 2.609 61 R HA 0.404 4.744 4.340 0.000 0.000 0.326 61 R C 0.559 176.875 176.300 0.027 0.000 1.090 61 R CA 0.351 56.468 56.100 0.027 0.000 1.072 61 R CB -0.068 30.233 30.300 0.001 0.000 1.330 61 R HN 0.721 nan 8.270 nan 0.000 0.572 62 G N 0.990 109.832 108.800 0.070 0.000 2.661 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.685 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.685 62 G C -0.091 174.779 174.900 -0.049 0.000 1.298 62 G CA -0.424 44.724 45.100 0.081 0.000 0.855 62 G HN 0.306 nan 8.290 nan 0.000 0.560 63 R N -0.063 120.397 120.500 -0.066 0.000 2.189 63 R HA 0.206 4.546 4.340 0.000 0.000 0.218 63 R C 2.581 178.704 176.300 -0.295 0.000 1.074 63 R CA 2.180 58.061 56.100 -0.365 0.000 0.991 63 R CB -0.329 29.881 30.300 -0.151 0.000 0.883 63 R HN 0.972 nan 8.270 nan 0.000 0.457 64 A N -0.173 122.564 122.820 -0.139 0.000 2.252 64 A HA 0.140 4.460 4.320 0.000 0.000 0.213 64 A C 0.032 177.558 177.584 -0.096 0.000 1.188 64 A CA -0.091 51.886 52.037 -0.100 0.000 0.863 64 A CB 0.388 19.374 19.000 -0.023 0.000 0.893 64 A HN 0.196 nan 8.150 nan 0.000 0.495 65 N N 1.240 119.881 118.700 -0.098 0.000 3.012 65 N HA 0.156 4.896 4.740 0.000 0.000 0.270 65 N C -0.974 174.480 175.510 -0.093 0.000 1.469 65 N CA 0.099 53.105 53.050 -0.075 0.000 0.928 65 N CB 0.883 39.345 38.487 -0.041 0.000 1.219 65 N HN 0.033 nan 8.380 nan 0.000 0.492 66 T N 2.616 117.096 114.554 -0.123 0.000 2.897 66 T HA 0.282 4.632 4.350 0.000 0.000 0.294 66 T C -1.880 172.772 174.700 -0.080 0.000 1.004 66 T CA -0.793 61.231 62.100 -0.127 0.000 1.106 66 T CB 1.092 69.859 68.868 -0.168 0.000 0.949 66 T HN 0.263 nan 8.240 nan 0.000 0.520 67 P HA 0.158 nan 4.420 nan 0.000 0.272 67 P C 0.650 177.921 177.300 -0.048 0.000 1.223 67 P CA -0.381 62.692 63.100 -0.045 0.000 0.784 67 P CB 0.786 32.466 31.700 -0.034 0.000 0.923 68 S N 0.886 116.563 115.700 -0.039 0.000 2.453 68 S HA -0.010 4.460 4.470 0.000 0.000 0.231 68 S C 0.662 175.237 174.600 -0.041 0.000 1.005 68 S CA 0.672 58.849 58.200 -0.037 0.000 0.949 68 S CB -0.281 62.902 63.200 -0.028 0.000 0.774 68 S HN 0.482 nan 8.310 nan 0.000 0.510 69 K N -0.281 120.094 120.400 -0.041 0.000 2.469 69 K HA 0.747 5.067 4.320 0.000 0.000 0.268 69 K C -1.636 174.935 176.600 -0.047 0.000 1.027 69 K CA -0.843 55.414 56.287 -0.049 0.000 0.893 69 K CB 2.285 34.761 32.500 -0.041 0.000 1.460 69 K HN 0.168 nan 8.250 nan 0.000 0.449 70 I N 0.830 121.367 120.570 -0.056 0.000 2.702 70 I HA 0.222 4.392 4.170 0.000 0.000 0.287 70 I C -1.554 174.537 176.117 -0.044 0.000 1.342 70 I CA -0.457 60.818 61.300 -0.042 0.000 1.063 70 I CB 1.482 39.458 38.000 -0.039 0.000 1.331 70 I HN 0.485 nan 8.210 nan 0.000 0.427 71 R N 5.510 125.995 120.500 -0.025 0.000 2.298 71 R HA 0.617 4.957 4.340 0.000 0.000 0.310 71 R C -1.110 175.187 176.300 -0.005 0.000 1.068 71 R CA -0.364 55.727 56.100 -0.014 0.000 0.957 71 R CB 1.741 32.038 30.300 -0.004 0.000 1.003 71 R HN 0.368 nan 8.270 nan 0.000 0.454 72 V N 4.019 123.936 119.914 0.004 0.000 2.656 72 V HA 0.356 4.476 4.120 0.000 0.000 0.307 72 V C -0.682 175.434 176.094 0.036 0.000 1.051 72 V CA -0.889 61.418 62.300 0.013 0.000 0.893 72 V CB 1.992 33.816 31.823 0.002 0.000 0.999 72 V HN 0.677 nan 8.190 nan 0.000 0.426 73 R N 4.478 124.994 120.500 0.026 0.000 2.229 73 R HA 0.791 5.131 4.340 0.000 0.000 0.332 73 R C -0.587 175.718 176.300 0.008 0.000 0.989 73 R CA -0.054 56.071 56.100 0.041 0.000 0.842 73 R CB 1.221 31.544 30.300 0.037 0.000 1.119 73 R HN 0.828 nan 8.270 nan 0.000 0.456 74 A N 3.045 125.868 122.820 0.006 0.000 2.401 74 A HA 0.821 5.141 4.320 0.000 0.000 0.310 74 A C -1.364 176.178 177.584 -0.071 0.000 1.075 74 A CA -0.651 51.291 52.037 -0.160 0.000 0.746 74 A CB 1.908 20.588 19.000 -0.535 0.000 1.277 74 A HN 0.805 nan 8.150 nan 0.000 0.425 75 A N 1.303 124.078 122.820 -0.075 0.000 2.365 75 A HA 0.835 5.155 4.320 0.000 0.000 0.318 75 A C -0.211 177.390 177.584 0.028 0.000 1.091 75 A CA -0.670 51.434 52.037 0.112 0.000 0.763 75 A CB 1.107 20.257 19.000 0.250 0.000 1.248 75 A HN 1.019 nan 8.150 nan 0.000 0.442 76 R N 1.179 121.793 120.500 0.191 0.000 2.562 76 R HA 0.800 5.140 4.340 0.000 0.000 0.298 76 R C -0.980 175.445 176.300 0.209 0.000 0.961 76 R CA -0.347 55.797 56.100 0.073 0.000 0.881 76 R CB 0.886 31.339 30.300 0.254 0.000 1.159 76 R HN 1.209 nan 8.270 nan 0.000 0.450 77 F N -0.230 119.748 119.950 0.047 0.000 3.870 77 F HA 0.406 4.933 4.527 0.000 0.000 0.319 77 F C -1.008 174.806 175.800 0.023 0.000 0.975 77 F CA -0.602 57.419 58.000 0.035 0.000 0.799 77 F CB 0.063 39.080 39.000 0.028 0.000 1.712 77 F HN 0.813 nan 8.300 nan 0.000 0.460 78 E N -0.167 120.340 120.200 0.513 0.000 8.959 78 E HA -0.189 4.161 4.350 0.000 0.000 0.409 78 E C 0.058 176.739 176.600 0.135 0.000 1.446 78 E CA 1.080 57.668 56.400 0.313 0.000 2.542 78 E CB -0.437 29.410 29.700 0.245 0.000 1.118 78 E HN 0.912 nan 8.360 nan 0.000 0.379 79 E N 0.707 120.964 120.200 0.095 0.000 2.481 79 E HA 0.024 4.374 4.350 0.000 0.000 0.195 79 E C 1.292 177.912 176.600 0.034 0.000 1.047 79 E CA 1.548 57.982 56.400 0.057 0.000 0.867 79 E CB 0.179 29.907 29.700 0.048 0.000 0.858 79 E HN 0.454 nan 8.360 nan 0.000 0.513 80 E N 0.460 120.673 120.200 0.022 0.000 2.606 80 E HA 0.220 4.570 4.350 0.000 0.000 0.224 80 E C -0.204 176.390 176.600 -0.010 0.000 0.930 80 E CA 0.292 56.695 56.400 0.004 0.000 1.125 80 E CB 0.471 30.169 29.700 -0.002 0.000 1.123 80 E HN 0.243 nan 8.360 nan 0.000 0.522 81 G N 2.145 110.935 108.800 -0.017 0.000 3.153 81 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 81 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 81 G C -0.562 174.278 174.900 -0.101 0.000 0.995 81 G CA 0.175 45.250 45.100 -0.041 0.000 0.783 81 G HN 0.326 nan 8.290 nan 0.000 0.551 82 E N 0.310 120.396 120.200 -0.190 0.000 2.435 82 E HA 0.802 5.152 4.350 0.000 0.000 0.277 82 E C -0.502 175.877 176.600 -0.368 0.000 1.106 82 E CA -0.868 55.375 56.400 -0.261 0.000 0.868 82 E CB 1.019 30.535 29.700 -0.306 0.000 1.454 82 E HN 2.168 nan 8.360 nan 0.000 0.452 83 A N 1.109 123.723 122.820 -0.343 0.000 2.455 83 A HA 0.681 5.001 4.320 0.000 0.000 0.300 83 A C -1.214 176.186 177.584 -0.306 0.000 1.040 83 A CA -0.723 51.089 52.037 -0.375 0.000 0.697 83 A CB 1.062 19.817 19.000 -0.409 0.000 1.265 83 A HN 0.515 nan 8.150 nan 0.000 0.407 84 I N 2.980 123.401 120.570 -0.248 0.000 2.389 84 I HA 0.491 4.661 4.170 0.000 0.000 0.288 84 I C -0.819 175.236 176.117 -0.104 0.000 0.999 84 I CA -0.773 60.455 61.300 -0.120 0.000 1.129 84 I CB 1.755 39.755 38.000 -0.001 0.000 1.288 84 I HN 0.376 nan 8.210 nan 0.000 0.444 85 V N 5.758 125.614 119.914 -0.096 0.000 2.823 85 V HA 0.572 4.692 4.120 0.000 0.000 0.312 85 V C -0.365 175.708 176.094 -0.035 0.000 1.072 85 V CA -0.620 61.630 62.300 -0.083 0.000 0.937 85 V CB 2.165 33.917 31.823 -0.117 0.000 1.013 85 V HN 0.902 nan 8.190 nan 0.000 0.430 86 E N 2.212 122.401 120.200 -0.018 0.000 2.458 86 E HA 0.851 5.201 4.350 0.000 0.000 0.278 86 E C -0.383 176.219 176.600 0.003 0.000 1.004 86 E CA -0.937 55.462 56.400 -0.003 0.000 0.823 86 E CB 1.985 31.688 29.700 0.005 0.000 1.396 86 E HN 0.800 nan 8.360 nan 0.000 0.463 87 A N 0.509 123.333 122.820 0.008 0.000 2.281 87 A HA 0.361 4.681 4.320 0.000 0.000 0.271 87 A C -0.126 177.464 177.584 0.011 0.000 1.196 87 A CA 0.118 52.161 52.037 0.010 0.000 0.807 87 A CB 0.022 19.029 19.000 0.013 0.000 1.138 87 A HN 0.662 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.206 120.200 0.011 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 0.012 0.000 0.976 88 E CB 0.000 29.709 29.700 0.015 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440