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 3cce_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 0.000 176.718 176.600 0.196 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 0.155 0.000 0.812 8 R N 1.144 121.793 120.500 0.248 0.000 2.728 8 R HA 0.612 4.952 4.340 0.000 0.000 0.274 8 R C -1.829 174.582 176.300 0.186 0.000 1.030 8 R CA -0.859 55.346 56.100 0.174 0.000 0.876 8 R CB 1.109 31.481 30.300 0.120 0.000 1.259 8 R HN 0.134 nan 8.270 nan 0.000 0.468 9 V N 1.798 121.783 119.914 0.118 0.000 2.398 9 V HA 0.516 4.636 4.120 0.000 0.000 0.286 9 V C -0.435 175.711 176.094 0.087 0.000 1.026 9 V CA -0.520 61.837 62.300 0.095 0.000 0.868 9 V CB 1.508 33.364 31.823 0.055 0.000 0.982 9 V HN 0.522 nan 8.190 nan 0.000 0.443 10 V N 3.180 123.152 119.914 0.097 0.000 2.823 10 V HA 0.505 4.625 4.120 0.000 0.000 0.312 10 V C 0.040 176.138 176.094 0.008 0.000 1.072 10 V CA -0.639 61.703 62.300 0.069 0.000 0.937 10 V CB 2.494 34.409 31.823 0.154 0.000 1.013 10 V HN 0.825 nan 8.190 nan 0.000 0.430 11 T N 5.414 119.950 114.554 -0.030 0.000 2.781 11 T HA 0.480 4.830 4.350 0.000 0.000 0.305 11 T C -0.127 174.476 174.700 -0.161 0.000 1.001 11 T CA -0.176 61.884 62.100 -0.068 0.000 0.950 11 T CB -0.025 68.818 68.868 -0.042 0.000 0.955 11 T HN 0.345 nan 8.240 nan 0.000 0.471 12 I N 6.542 126.969 120.570 -0.239 0.000 2.337 12 I HA 0.267 4.437 4.170 0.000 0.000 0.291 12 I C -2.109 173.874 176.117 -0.223 0.000 1.046 12 I CA -3.331 57.714 61.300 -0.426 0.000 1.324 12 I CB 0.309 38.061 38.000 -0.413 0.000 1.409 12 I HN 0.267 nan 8.210 nan 0.000 0.494 13 P HA 0.278 nan 4.420 nan 0.000 0.287 13 P C -0.237 177.028 177.300 -0.060 0.000 1.294 13 P CA -0.333 62.722 63.100 -0.075 0.000 0.776 13 P CB 1.351 33.034 31.700 -0.028 0.000 0.889 14 L N 4.245 125.436 121.223 -0.053 0.000 3.034 14 L HA 0.296 4.636 4.340 0.000 0.000 0.245 14 L C 2.197 179.046 176.870 -0.035 0.000 1.295 14 L CA -0.334 54.479 54.840 -0.045 0.000 1.068 14 L CB -0.433 41.593 42.059 -0.056 0.000 1.426 14 L HN 0.350 nan 8.230 nan 0.000 0.531 15 R N -1.506 118.981 120.500 -0.023 0.000 2.148 15 R HA -0.070 4.270 4.340 0.000 0.000 0.223 15 R C 0.552 176.843 176.300 -0.015 0.000 1.088 15 R CA 0.988 57.078 56.100 -0.018 0.000 0.985 15 R CB -0.112 30.182 30.300 -0.009 0.000 0.880 15 R HN 0.177 nan 8.270 nan 0.000 0.451 16 D N 1.454 121.848 120.400 -0.009 0.000 2.371 16 D HA 0.034 4.674 4.640 0.000 0.000 0.221 16 D C 1.503 177.792 176.300 -0.019 0.000 0.986 16 D CA 0.999 54.995 54.000 -0.007 0.000 0.899 16 D CB 0.309 41.113 40.800 0.007 0.000 0.902 16 D HN 0.441 nan 8.370 nan 0.000 0.530 17 A N 0.432 123.233 122.820 -0.032 0.000 2.168 17 A HA -0.091 4.229 4.320 0.000 0.000 0.215 17 A C 1.983 179.536 177.584 -0.052 0.000 1.152 17 A CA 0.448 52.455 52.037 -0.050 0.000 0.716 17 A CB -0.232 18.726 19.000 -0.070 0.000 0.794 17 A HN 0.104 nan 8.150 nan 0.000 0.465 18 R N -0.575 119.902 120.500 -0.038 0.000 2.236 18 R HA 0.064 4.404 4.340 0.000 0.000 0.208 18 R C 2.143 178.427 176.300 -0.025 0.000 1.036 18 R CA 0.788 56.869 56.100 -0.033 0.000 1.001 18 R CB -0.235 30.051 30.300 -0.024 0.000 0.896 18 R HN 0.485 nan 8.270 nan 0.000 0.464 19 A N 1.193 123.999 122.820 -0.023 0.000 1.968 19 A HA -0.100 4.220 4.320 0.000 0.000 0.217 19 A C 0.967 178.539 177.584 -0.021 0.000 1.169 19 A CA 0.478 52.505 52.037 -0.017 0.000 0.638 19 A CB -0.012 18.981 19.000 -0.012 0.000 0.812 19 A HN 0.175 nan 8.150 nan 0.000 0.446 20 E N 0.997 121.176 120.200 -0.036 0.000 2.331 20 E HA 0.336 4.686 4.350 0.000 0.000 0.272 20 E C -2.478 174.088 176.600 -0.057 0.000 1.036 20 E CA -2.666 53.704 56.400 -0.051 0.000 0.864 20 E CB 0.538 30.194 29.700 -0.073 0.000 1.035 20 E HN 0.139 nan 8.360 nan 0.000 0.408 21 P HA -0.112 nan 4.420 nan 0.000 0.263 21 P C 0.009 177.273 177.300 -0.060 0.000 1.175 21 P CA 0.247 63.340 63.100 -0.012 0.000 0.761 21 P CB 0.571 32.302 31.700 0.052 0.000 0.794 22 N N 2.252 120.964 118.700 0.020 0.000 2.091 22 N HA -0.209 4.531 4.740 0.000 0.000 0.193 22 N C 1.604 177.105 175.510 -0.015 0.000 1.021 22 N CA 1.484 54.533 53.050 0.000 0.000 0.862 22 N CB -0.694 37.809 38.487 0.028 0.000 1.018 22 N HN 0.689 nan 8.380 nan 0.000 0.429 23 H N 0.170 119.212 119.070 -0.045 0.000 2.567 23 H HA 0.107 4.663 4.556 0.000 0.000 0.276 23 H C 0.266 175.555 175.328 -0.066 0.000 1.016 23 H CA 0.695 56.715 56.048 -0.046 0.000 1.186 23 H CB -0.034 29.715 29.762 -0.021 0.000 1.351 23 H HN 0.193 nan 8.280 nan 0.000 0.605 24 K N 0.387 120.506 120.400 -0.467 0.000 2.501 24 K HA 0.240 4.560 4.320 0.000 0.000 0.204 24 K C 1.655 178.077 176.600 -0.297 0.000 1.067 24 K CA -0.344 55.701 56.287 -0.403 0.000 1.060 24 K CB 0.940 33.161 32.500 -0.465 0.000 0.873 24 K HN 0.035 nan 8.250 nan 0.000 0.540 25 R N 1.142 121.485 120.500 -0.261 0.000 2.112 25 R HA -0.196 4.144 4.340 0.000 0.000 0.242 25 R C 2.289 178.405 176.300 -0.305 0.000 1.137 25 R CA 1.934 57.897 56.100 -0.230 0.000 0.944 25 R CB -0.536 29.653 30.300 -0.185 0.000 0.857 25 R HN 0.220 nan 8.270 nan 0.000 0.435 26 A N 1.764 124.286 122.820 -0.497 0.000 1.903 26 A HA -0.290 4.030 4.320 0.000 0.000 0.219 26 A C 1.601 178.861 177.584 -0.540 0.000 1.191 26 A CA 2.367 53.926 52.037 -0.797 0.000 0.638 26 A CB -0.727 17.225 19.000 -1.747 0.000 0.823 26 A HN 0.320 nan 8.150 nan 0.000 0.451 27 D N -0.749 119.425 120.400 -0.376 0.000 2.092 27 D HA -0.141 4.499 4.640 0.000 0.000 0.193 27 D C 1.936 178.205 176.300 -0.051 0.000 0.994 27 D CA 1.721 55.682 54.000 -0.065 0.000 0.828 27 D CB -0.226 40.566 40.800 -0.012 0.000 0.963 27 D HN 0.381 nan 8.370 nan 0.000 0.450 28 K N 0.757 121.100 120.400 -0.095 0.000 2.147 28 K HA 0.009 4.329 4.320 0.000 0.000 0.205 28 K C 1.771 178.341 176.600 -0.051 0.000 1.049 28 K CA 1.198 57.448 56.287 -0.061 0.000 0.936 28 K CB -0.543 31.913 32.500 -0.073 0.000 0.722 28 K HN 0.099 nan 8.250 nan 0.000 0.446 29 A N 0.270 123.038 122.820 -0.087 0.000 1.865 29 A HA -0.187 4.133 4.320 0.000 0.000 0.217 29 A C 2.163 179.734 177.584 -0.022 0.000 1.191 29 A CA 2.043 54.038 52.037 -0.070 0.000 0.623 29 A CB -0.612 18.317 19.000 -0.118 0.000 0.826 29 A HN 0.379 nan 8.150 nan 0.000 0.444 30 M N -0.129 119.473 119.600 0.003 0.000 2.267 30 M HA -0.065 4.415 4.480 0.000 0.000 0.263 30 M C 1.664 177.994 176.300 0.048 0.000 1.063 30 M CA 1.290 56.627 55.300 0.062 0.000 1.090 30 M CB -0.633 32.057 32.600 0.150 0.000 1.392 30 M HN 0.484 nan 8.290 nan 0.000 0.422 31 I N -1.739 118.851 120.570 0.032 0.000 2.339 31 I HA -0.249 3.921 4.170 0.000 0.000 0.245 31 I C 1.990 178.130 176.117 0.039 0.000 1.096 31 I CA 0.750 62.070 61.300 0.033 0.000 1.408 31 I CB -0.500 37.513 38.000 0.022 0.000 1.092 31 I HN 0.192 nan 8.210 nan 0.000 0.423 32 L N 0.837 122.078 121.223 0.031 0.000 2.043 32 L HA -0.251 4.089 4.340 0.000 0.000 0.212 32 L C 2.603 179.521 176.870 0.080 0.000 1.075 32 L CA 1.653 56.523 54.840 0.049 0.000 0.752 32 L CB -0.543 41.530 42.059 0.023 0.000 0.891 32 L HN 0.243 nan 8.230 nan 0.000 0.432 33 I N -0.464 120.134 120.570 0.047 0.000 2.163 33 I HA -0.343 3.827 4.170 0.000 0.000 0.243 33 I C 2.878 179.051 176.117 0.094 0.000 1.085 33 I CA 1.437 62.765 61.300 0.048 0.000 1.347 33 I CB -0.399 37.611 38.000 0.018 0.000 1.044 33 I HN 0.283 nan 8.210 nan 0.000 0.408 34 R N 1.244 121.785 120.500 0.068 0.000 2.096 34 R HA -0.179 4.161 4.340 0.000 0.000 0.235 34 R C 2.009 178.358 176.300 0.081 0.000 1.127 34 R CA 1.597 57.732 56.100 0.058 0.000 0.968 34 R CB -0.087 30.235 30.300 0.037 0.000 0.861 34 R HN 0.430 nan 8.270 nan 0.000 0.440 35 E N -0.915 119.342 120.200 0.095 0.000 2.208 35 E HA -0.190 4.160 4.350 0.000 0.000 0.193 35 E C 1.836 178.522 176.600 0.143 0.000 0.988 35 E CA 0.663 57.118 56.400 0.092 0.000 0.828 35 E CB -0.142 29.603 29.700 0.075 0.000 0.763 35 E HN 0.474 nan 8.360 nan 0.000 0.478 36 H N 1.177 120.310 119.070 0.106 0.000 2.307 36 H HA 0.009 4.565 4.556 0.000 0.000 0.303 36 H C 2.121 177.616 175.328 0.279 0.000 1.073 36 H CA 1.005 57.172 56.048 0.198 0.000 1.338 36 H CB 0.044 29.898 29.762 0.153 0.000 1.389 36 H HN 0.119 nan 8.280 nan 0.000 0.503 37 L N 0.458 121.899 121.223 0.363 0.000 2.191 37 L HA -0.129 4.211 4.340 0.000 0.000 0.212 37 L C 2.981 180.004 176.870 0.255 0.000 1.103 37 L CA 0.896 55.921 54.840 0.309 0.000 0.769 37 L CB -0.416 41.681 42.059 0.062 0.000 0.908 37 L HN 0.279 nan 8.230 nan 0.000 0.438 38 A N 0.092 123.000 122.820 0.147 0.000 1.897 38 A HA -0.202 4.118 4.320 0.000 0.000 0.215 38 A C 2.416 180.045 177.584 0.075 0.000 1.181 38 A CA 1.646 53.737 52.037 0.092 0.000 0.620 38 A CB -0.307 18.721 19.000 0.046 0.000 0.821 38 A HN 0.329 nan 8.150 nan 0.000 0.443 39 K N -1.016 119.395 120.400 0.018 0.000 2.001 39 K HA -0.171 4.149 4.320 0.000 0.000 0.208 39 K C 1.768 178.251 176.600 -0.195 0.000 1.048 39 K CA 1.426 57.636 56.287 -0.128 0.000 0.932 39 K CB -0.376 31.974 32.500 -0.250 0.000 0.715 39 K HN 0.616 nan 8.250 nan 0.000 0.437 40 H N -1.372 117.658 119.070 -0.065 0.000 2.546 40 H HA -0.042 4.514 4.556 0.000 0.000 0.277 40 H C 0.690 175.891 175.328 -0.212 0.000 1.004 40 H CA 0.891 56.855 56.048 -0.140 0.000 1.231 40 H CB 0.241 29.882 29.762 -0.203 0.000 1.382 40 H HN 0.227 nan 8.280 nan 0.000 0.580 41 F N -0.043 119.929 119.950 0.036 0.000 2.706 41 F HA 0.149 4.676 4.527 0.000 0.000 0.313 41 F C 0.777 176.572 175.800 -0.008 0.000 1.096 41 F CA -0.172 57.842 58.000 0.023 0.000 1.219 41 F CB 0.581 39.598 39.000 0.029 0.000 1.051 41 F HN -0.248 nan 8.300 nan 0.000 0.568 42 S N 0.806 116.562 115.700 0.094 0.000 3.608 42 S HA -0.102 4.368 4.470 0.000 0.000 0.382 42 S C -0.267 174.363 174.600 0.050 0.000 0.945 42 S CA 0.292 58.513 58.200 0.035 0.000 1.256 42 S CB -1.935 61.268 63.200 0.006 0.000 0.913 42 S HN 0.093 nan 8.310 nan 0.000 0.518 43 V N -0.086 119.861 119.914 0.056 0.000 3.160 43 V HA 0.521 4.641 4.120 0.000 0.000 0.310 43 V C -0.094 176.007 176.094 0.011 0.000 1.181 43 V CA -1.278 61.038 62.300 0.027 0.000 1.047 43 V CB 1.910 33.745 31.823 0.021 0.000 1.068 43 V HN 0.293 nan 8.190 nan 0.000 0.441 44 D N 0.744 121.141 120.400 -0.005 0.000 2.304 44 D HA 0.245 4.885 4.640 0.000 0.000 0.247 44 D C 1.098 177.393 176.300 -0.009 0.000 1.089 44 D CA -0.185 53.811 54.000 -0.007 0.000 0.910 44 D CB 1.349 42.142 40.800 -0.012 0.000 1.199 44 D HN 0.636 nan 8.370 nan 0.000 0.426 45 E N 0.672 120.871 120.200 -0.002 0.000 2.204 45 E HA -0.179 4.171 4.350 0.000 0.000 0.195 45 E C 0.542 177.136 176.600 -0.009 0.000 0.990 45 E CA 0.958 57.358 56.400 0.000 0.000 0.821 45 E CB 0.063 29.768 29.700 0.008 0.000 0.750 45 E HN 0.433 nan 8.360 nan 0.000 0.477 46 D N 0.959 121.352 120.400 -0.012 0.000 2.219 46 D HA -0.093 4.547 4.640 0.000 0.000 0.205 46 D C 1.433 177.716 176.300 -0.029 0.000 0.970 46 D CA 1.157 55.147 54.000 -0.016 0.000 0.851 46 D CB 0.006 40.797 40.800 -0.014 0.000 0.943 46 D HN 0.185 nan 8.370 nan 0.000 0.488 47 A N 0.205 123.002 122.820 -0.038 0.000 2.307 47 A HA 0.246 4.566 4.320 0.000 0.000 0.218 47 A C 0.382 177.915 177.584 -0.086 0.000 1.228 47 A CA -0.192 51.807 52.037 -0.063 0.000 0.857 47 A CB 0.267 19.226 19.000 -0.069 0.000 0.897 47 A HN 0.043 nan 8.150 nan 0.000 0.495 48 V N 1.585 121.459 119.914 -0.066 0.000 2.348 48 V HA 0.266 4.386 4.120 0.000 0.000 0.270 48 V C 0.441 176.496 176.094 -0.066 0.000 1.037 48 V CA -0.555 61.697 62.300 -0.080 0.000 0.872 48 V CB 0.862 32.653 31.823 -0.054 0.000 1.002 48 V HN 0.516 nan 8.190 nan 0.000 0.464 49 R N 6.022 126.473 120.500 -0.082 0.000 2.207 49 R HA 0.485 4.825 4.340 0.000 0.000 0.334 49 R C -1.171 175.102 176.300 -0.045 0.000 1.013 49 R CA -0.603 55.465 56.100 -0.053 0.000 0.858 49 R CB 0.689 30.960 30.300 -0.049 0.000 1.094 49 R HN 0.678 nan 8.270 nan 0.000 0.457 50 L N 4.534 125.742 121.223 -0.025 0.000 2.255 50 L HA 0.197 4.537 4.340 0.000 0.000 0.289 50 L C 0.140 177.005 176.870 -0.007 0.000 1.046 50 L CA -0.682 54.149 54.840 -0.015 0.000 0.816 50 L CB 1.145 43.206 42.059 0.003 0.000 1.197 50 L HN 0.652 nan 8.230 nan 0.000 0.427 51 D N 5.330 125.726 120.400 -0.006 0.000 2.455 51 D HA 0.032 4.672 4.640 0.000 0.000 0.241 51 D C -1.501 174.799 176.300 0.001 0.000 1.138 51 D CA -0.979 53.020 54.000 -0.002 0.000 0.877 51 D CB 1.251 42.053 40.800 0.003 0.000 1.187 51 D HN 0.236 nan 8.370 nan 0.000 0.451 52 P HA -0.263 nan 4.420 nan 0.000 0.218 52 P C 1.173 178.474 177.300 0.001 0.000 1.147 52 P CA 1.694 64.787 63.100 -0.011 0.000 0.827 52 P CB -0.041 31.646 31.700 -0.022 0.000 0.778 53 S N -1.014 114.690 115.700 0.006 0.000 2.374 53 S HA -0.214 4.256 4.470 0.000 0.000 0.227 53 S C 1.917 176.534 174.600 0.028 0.000 1.037 53 S CA 1.406 59.614 58.200 0.014 0.000 1.024 53 S CB -1.681 61.526 63.200 0.011 0.000 0.861 53 S HN 0.124 nan 8.310 nan 0.000 0.456 54 I N 2.416 123.003 120.570 0.028 0.000 2.226 54 I HA -0.181 3.989 4.170 0.000 0.000 0.245 54 I C 2.834 179.000 176.117 0.081 0.000 1.100 54 I CA 1.564 62.889 61.300 0.041 0.000 1.374 54 I CB -0.647 37.371 38.000 0.030 0.000 1.057 54 I HN 0.355 nan 8.210 nan 0.000 0.413 55 N N 1.307 120.056 118.700 0.082 0.000 2.084 55 N HA -0.222 4.518 4.740 0.000 0.000 0.190 55 N C 1.728 177.350 175.510 0.187 0.000 1.030 55 N CA 1.730 54.863 53.050 0.138 0.000 0.849 55 N CB -0.069 38.427 38.487 0.015 0.000 1.012 55 N HN 0.297 nan 8.380 nan 0.000 0.423 56 E N -0.488 119.764 120.200 0.086 0.000 2.204 56 E HA -0.067 4.283 4.350 0.000 0.000 0.195 56 E C 1.847 178.521 176.600 0.122 0.000 0.990 56 E CA 0.969 57.423 56.400 0.091 0.000 0.821 56 E CB -0.141 29.580 29.700 0.035 0.000 0.750 56 E HN 0.495 nan 8.360 nan 0.000 0.477 57 A N 1.284 124.163 122.820 0.099 0.000 1.873 57 A HA -0.051 4.269 4.320 0.000 0.000 0.215 57 A C 2.372 180.007 177.584 0.084 0.000 1.186 57 A CA 1.536 53.617 52.037 0.073 0.000 0.616 57 A CB -0.634 18.393 19.000 0.046 0.000 0.823 57 A HN 0.294 nan 8.150 nan 0.000 0.442 58 A N -1.876 121.013 122.820 0.115 0.000 1.969 58 A HA -0.083 4.237 4.320 0.000 0.000 0.218 58 A C 1.722 179.317 177.584 0.019 0.000 1.169 58 A CA 1.204 53.271 52.037 0.050 0.000 0.635 58 A CB -0.714 18.310 19.000 0.041 0.000 0.810 58 A HN 0.721 nan 8.150 nan 0.000 0.445 59 W N -0.552 120.742 121.300 -0.010 0.000 3.290 59 W HA 0.431 5.091 4.660 -0.000 0.000 0.287 59 W C 2.233 178.750 176.519 -0.005 0.000 1.288 59 W CA -0.024 57.316 57.345 -0.007 0.000 1.725 59 W CB -0.125 29.332 29.460 -0.006 0.000 1.103 59 W HN 0.390 nan 8.180 nan 0.000 0.670 60 A N 1.166 124.090 122.820 0.174 0.000 1.884 60 A HA -0.244 4.076 4.320 0.000 0.000 0.219 60 A C 1.931 179.560 177.584 0.075 0.000 1.197 60 A CA 1.671 53.771 52.037 0.104 0.000 0.637 60 A CB -0.519 18.520 19.000 0.065 0.000 0.827 60 A HN 0.345 nan 8.150 nan 0.000 0.450 61 R N -0.899 119.628 120.500 0.044 0.000 2.356 61 R HA 0.380 4.720 4.340 0.000 0.000 0.234 61 R C 0.799 177.114 176.300 0.026 0.000 0.929 61 R CA 0.405 56.520 56.100 0.025 0.000 1.084 61 R CB -0.166 30.134 30.300 0.001 0.000 1.105 61 R HN 0.763 nan 8.270 nan 0.000 0.515 62 G N 0.741 109.576 108.800 0.058 0.000 2.483 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.521 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.521 62 G C -0.300 174.580 174.900 -0.034 0.000 1.278 62 G CA -0.357 44.783 45.100 0.068 0.000 0.965 62 G HN 0.222 nan 8.290 nan 0.000 0.504 63 R N -0.108 120.353 120.500 -0.064 0.000 2.240 63 R HA 0.359 4.699 4.340 0.000 0.000 0.203 63 R C 2.253 178.393 176.300 -0.266 0.000 1.011 63 R CA 1.821 57.731 56.100 -0.315 0.000 1.007 63 R CB -0.268 29.925 30.300 -0.178 0.000 0.911 63 R HN 0.973 nan 8.270 nan 0.000 0.468 64 A N -0.262 122.480 122.820 -0.131 0.000 2.431 64 A HA 0.221 4.541 4.320 0.000 0.000 0.239 64 A C -0.157 177.376 177.584 -0.085 0.000 1.230 64 A CA -0.320 51.658 52.037 -0.098 0.000 0.928 64 A CB 0.439 19.422 19.000 -0.030 0.000 1.006 64 A HN 0.167 nan 8.150 nan 0.000 0.520 65 N N 1.261 119.908 118.700 -0.088 0.000 2.813 65 N HA 0.141 4.881 4.740 0.000 0.000 0.282 65 N C -1.033 174.431 175.510 -0.077 0.000 1.748 65 N CA 0.074 53.085 53.050 -0.064 0.000 0.860 65 N CB 1.041 39.507 38.487 -0.035 0.000 1.204 65 N HN 0.080 nan 8.380 nan 0.000 0.490 66 T N 2.422 116.913 114.554 -0.105 0.000 2.869 66 T HA 0.245 4.595 4.350 0.000 0.000 0.295 66 T C -1.987 172.672 174.700 -0.068 0.000 0.987 66 T CA -0.802 61.235 62.100 -0.106 0.000 1.109 66 T CB 1.022 69.802 68.868 -0.148 0.000 0.932 66 T HN 0.207 nan 8.240 nan 0.000 0.518 67 P HA 0.093 nan 4.420 nan 0.000 0.267 67 P C 0.892 178.167 177.300 -0.042 0.000 1.205 67 P CA -0.179 62.898 63.100 -0.037 0.000 0.765 67 P CB 0.777 32.462 31.700 -0.026 0.000 0.828 68 S N 2.453 118.132 115.700 -0.036 0.000 2.440 68 S HA -0.107 4.363 4.470 0.000 0.000 0.238 68 S C 0.732 175.308 174.600 -0.039 0.000 1.010 68 S CA 0.890 59.069 58.200 -0.036 0.000 0.972 68 S CB -0.280 62.904 63.200 -0.027 0.000 0.774 68 S HN 0.490 nan 8.310 nan 0.000 0.501 69 K N -0.400 119.977 120.400 -0.039 0.000 2.372 69 K HA 0.781 5.101 4.320 0.000 0.000 0.251 69 K C -1.486 175.086 176.600 -0.046 0.000 1.055 69 K CA -0.907 55.352 56.287 -0.047 0.000 0.879 69 K CB 2.131 34.609 32.500 -0.038 0.000 1.384 69 K HN 0.188 nan 8.250 nan 0.000 0.465 70 I N 0.902 121.439 120.570 -0.055 0.000 2.750 70 I HA 0.154 4.324 4.170 0.000 0.000 0.283 70 I C -1.438 174.651 176.117 -0.047 0.000 1.464 70 I CA -0.388 60.886 61.300 -0.044 0.000 1.093 70 I CB 1.272 39.248 38.000 -0.041 0.000 1.417 70 I HN 0.490 nan 8.210 nan 0.000 0.424 71 R N 4.917 125.401 120.500 -0.026 0.000 2.490 71 R HA 0.675 5.015 4.340 0.000 0.000 0.280 71 R C -1.190 175.106 176.300 -0.007 0.000 1.077 71 R CA -0.358 55.733 56.100 -0.015 0.000 1.065 71 R CB 1.845 32.143 30.300 -0.004 0.000 1.003 71 R HN 0.386 nan 8.270 nan 0.000 0.470 72 V N 3.558 123.475 119.914 0.005 0.000 2.777 72 V HA 0.285 4.405 4.120 0.000 0.000 0.306 72 V C -1.038 175.079 176.094 0.039 0.000 1.112 72 V CA -0.815 61.493 62.300 0.014 0.000 0.917 72 V CB 2.057 33.881 31.823 0.001 0.000 1.018 72 V HN 0.707 nan 8.190 nan 0.000 0.426 73 R N 4.834 125.353 120.500 0.031 0.000 2.198 73 R HA 0.795 5.135 4.340 0.000 0.000 0.339 73 R C -0.524 175.790 176.300 0.023 0.000 1.020 73 R CA 0.052 56.180 56.100 0.046 0.000 0.864 73 R CB 1.107 31.430 30.300 0.038 0.000 1.105 73 R HN 0.842 nan 8.270 nan 0.000 0.463 74 A N 3.321 126.159 122.820 0.029 0.000 2.343 74 A HA 0.758 5.079 4.320 0.000 0.000 0.316 74 A C -1.073 176.502 177.584 -0.015 0.000 1.104 74 A CA -0.661 51.310 52.037 -0.111 0.000 0.768 74 A CB 1.716 20.439 19.000 -0.462 0.000 1.213 74 A HN 0.808 nan 8.150 nan 0.000 0.456 75 A N 2.083 124.915 122.820 0.019 0.000 2.324 75 A HA 0.783 5.103 4.320 0.000 0.000 0.330 75 A C 0.060 177.740 177.584 0.159 0.000 1.165 75 A CA -0.676 51.472 52.037 0.186 0.000 0.813 75 A CB 0.730 19.899 19.000 0.281 0.000 1.197 75 A HN 0.933 nan 8.150 nan 0.000 0.484 76 R N 1.981 122.639 120.500 0.264 0.000 2.393 76 R HA 0.677 5.017 4.340 0.000 0.000 0.315 76 R C -1.179 175.271 176.300 0.250 0.000 0.952 76 R CA -0.310 55.884 56.100 0.156 0.000 0.842 76 R CB 0.484 30.963 30.300 0.298 0.000 1.163 76 R HN 0.855 nan 8.270 nan 0.000 0.450 77 F N 0.511 120.486 119.950 0.042 0.000 3.523 77 F HA 0.559 5.086 4.527 0.000 0.000 0.328 77 F C -0.684 175.129 175.800 0.022 0.000 1.181 77 F CA -0.944 57.076 58.000 0.033 0.000 0.901 77 F CB 0.386 39.400 39.000 0.024 0.000 1.586 77 F HN 0.696 nan 8.300 nan 0.000 0.520 78 E N -0.103 120.336 120.200 0.398 0.000 9.197 78 E HA -0.219 4.131 4.350 0.000 0.000 0.478 78 E C 0.428 177.086 176.600 0.097 0.000 1.409 78 E CA 0.924 57.459 56.400 0.226 0.000 2.454 78 E CB -0.126 29.640 29.700 0.109 0.000 1.029 78 E HN 0.837 nan 8.360 nan 0.000 0.289 79 E N 1.186 121.427 120.200 0.069 0.000 2.001 79 E HA -0.220 4.130 4.350 0.000 0.000 0.195 79 E C 1.779 178.391 176.600 0.021 0.000 1.002 79 E CA 1.777 58.202 56.400 0.042 0.000 0.819 79 E CB -0.379 29.341 29.700 0.035 0.000 0.769 79 E HN 0.522 nan 8.360 nan 0.000 0.454 80 E N 1.494 121.698 120.200 0.006 0.000 2.110 80 E HA -0.072 4.278 4.350 0.000 0.000 0.193 80 E C 0.078 176.669 176.600 -0.015 0.000 0.988 80 E CA 1.125 57.522 56.400 -0.005 0.000 0.804 80 E CB -0.150 29.542 29.700 -0.012 0.000 0.745 80 E HN 0.385 nan 8.360 nan 0.000 0.458 81 G N 1.514 110.293 108.800 -0.035 0.000 3.373 81 G HA2 -0.031 3.929 3.960 0.000 0.000 0.685 81 G HA3 -0.031 3.929 3.960 0.000 0.000 0.685 81 G C -0.810 174.031 174.900 -0.098 0.000 1.166 81 G CA -0.025 45.044 45.100 -0.052 0.000 1.063 81 G HN 0.310 nan 8.290 nan 0.000 0.481 82 E N 0.317 120.401 120.200 -0.193 0.000 2.435 82 E HA 0.928 5.278 4.350 0.000 0.000 0.272 82 E C -0.253 176.135 176.600 -0.352 0.000 1.031 82 E CA -0.589 55.668 56.400 -0.238 0.000 0.872 82 E CB 1.082 30.635 29.700 -0.244 0.000 1.588 82 E HN 2.023 nan 8.360 nan 0.000 0.460 83 A N 0.749 123.373 122.820 -0.327 0.000 2.442 83 A HA 0.605 4.925 4.320 0.000 0.000 0.284 83 A C -1.083 176.337 177.584 -0.273 0.000 1.058 83 A CA -0.681 51.143 52.037 -0.354 0.000 0.738 83 A CB 0.457 19.224 19.000 -0.388 0.000 1.242 83 A HN 0.545 nan 8.150 nan 0.000 0.421 84 I N 2.613 123.063 120.570 -0.200 0.000 2.428 84 I HA 0.470 4.640 4.170 0.000 0.000 0.289 84 I C -0.475 175.600 176.117 -0.069 0.000 1.019 84 I CA -0.484 60.777 61.300 -0.066 0.000 1.351 84 I CB 1.567 39.616 38.000 0.083 0.000 1.412 84 I HN 0.369 nan 8.210 nan 0.000 0.513 85 V N 5.497 125.371 119.914 -0.066 0.000 2.925 85 V HA 0.531 4.651 4.120 0.000 0.000 0.311 85 V C -0.514 175.566 176.094 -0.024 0.000 1.104 85 V CA -0.655 61.606 62.300 -0.066 0.000 0.954 85 V CB 2.043 33.803 31.823 -0.104 0.000 1.022 85 V HN 0.914 nan 8.190 nan 0.000 0.427 86 E N 2.510 122.704 120.200 -0.011 0.000 2.449 86 E HA 0.863 5.213 4.350 0.000 0.000 0.278 86 E C -0.269 176.334 176.600 0.006 0.000 0.992 86 E CA -0.766 55.635 56.400 0.002 0.000 0.807 86 E CB 2.080 31.785 29.700 0.009 0.000 1.350 86 E HN 0.764 nan 8.360 nan 0.000 0.462 87 A N 0.629 123.454 122.820 0.009 0.000 2.398 87 A HA 0.513 4.833 4.320 0.000 0.000 0.264 87 A C 0.099 177.690 177.584 0.011 0.000 1.564 87 A CA 0.809 52.852 52.037 0.010 0.000 0.828 87 A CB -0.175 18.833 19.000 0.013 0.000 1.444 87 A HN 0.861 nan 8.150 nan 0.000 0.565 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 0.011 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