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 2gta_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDKTXKDIQA EVDRYIGQFK EGYFSPLAXX ARLTEELGEL AREVNHRYGE DATA SEQUENCE KPKKAXXXXK SXEEEIGDVL FVLVCLANSL DISLEEAHDR VXHKFNTRD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 D N 2.859 123.260 120.400 0.002 0.000 2.424 3 D HA 0.149 4.789 4.640 0.000 0.000 0.244 3 D C -0.036 176.265 176.300 0.000 0.000 1.134 3 D CA 0.338 54.339 54.000 0.000 0.000 0.881 3 D CB 0.805 41.604 40.800 -0.002 0.000 1.191 3 D HN 0.336 nan 8.370 nan 0.000 0.445 4 K N 1.775 122.176 120.400 0.001 0.000 2.447 4 K HA 0.177 4.497 4.320 0.000 0.000 0.281 4 K C 0.829 177.427 176.600 -0.003 0.000 1.031 4 K CA 0.134 56.422 56.287 0.002 0.000 1.019 4 K CB 0.207 32.709 32.500 0.004 0.000 0.918 4 K HN 0.516 nan 8.250 nan 0.000 0.476 8 D N 0.295 120.701 120.400 0.010 0.000 2.354 8 D HA 0.216 4.856 4.640 0.000 0.000 0.209 8 D C 1.499 177.813 176.300 0.024 0.000 1.015 8 D CA 0.492 54.503 54.000 0.019 0.000 0.867 8 D CB 0.020 40.831 40.800 0.018 0.000 0.933 8 D HN 0.540 nan 8.370 nan 0.000 0.520 9 I N 0.398 120.978 120.570 0.017 0.000 2.286 9 I HA -0.214 3.956 4.170 0.000 0.000 0.245 9 I C 2.347 178.479 176.117 0.026 0.000 1.104 9 I CA 0.930 62.244 61.300 0.022 0.000 1.397 9 I CB -0.127 37.880 38.000 0.012 0.000 1.072 9 I HN -0.060 nan 8.210 nan 0.000 0.417 10 Q N 0.682 120.488 119.800 0.011 0.000 2.084 10 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 10 Q C 2.478 178.502 176.000 0.041 0.000 0.978 10 Q CA 1.678 57.484 55.803 0.005 0.000 0.844 10 Q CB -0.277 28.455 28.738 -0.010 0.000 0.898 10 Q HN 0.554 nan 8.270 nan 0.000 0.426 11 A N 1.496 124.340 122.820 0.042 0.000 1.865 11 A HA -0.278 4.042 4.320 0.000 0.000 0.217 11 A C 1.955 179.583 177.584 0.074 0.000 1.191 11 A CA 1.722 53.792 52.037 0.055 0.000 0.623 11 A CB -0.653 18.371 19.000 0.040 0.000 0.826 11 A HN 0.438 nan 8.150 nan 0.000 0.444 12 E N -0.313 119.930 120.200 0.071 0.000 2.118 12 E HA -0.158 4.192 4.350 0.000 0.000 0.195 12 E C 1.854 178.538 176.600 0.140 0.000 0.992 12 E CA 1.552 58.007 56.400 0.091 0.000 0.804 12 E CB -0.129 29.615 29.700 0.073 0.000 0.741 12 E HN 0.368 nan 8.360 nan 0.000 0.458 13 V N 0.972 120.968 119.914 0.136 0.000 2.323 13 V HA -0.225 3.895 4.120 0.000 0.000 0.244 13 V C 2.141 178.368 176.094 0.222 0.000 1.041 13 V CA 2.091 64.507 62.300 0.193 0.000 1.025 13 V CB -0.661 31.215 31.823 0.089 0.000 0.656 13 V HN 0.360 nan 8.190 nan 0.000 0.451 14 D N -0.035 120.471 120.400 0.178 0.000 2.182 14 D HA -0.205 4.435 4.640 0.000 0.000 0.201 14 D C 2.332 178.682 176.300 0.084 0.000 0.986 14 D CA 1.440 55.539 54.000 0.164 0.000 0.847 14 D CB -0.063 40.830 40.800 0.155 0.000 0.942 14 D HN 0.309 nan 8.370 nan 0.000 0.467 15 R N -1.224 119.342 120.500 0.111 0.000 2.073 15 R HA -0.126 4.214 4.340 0.000 0.000 0.229 15 R C 2.204 178.575 176.300 0.119 0.000 1.120 15 R CA 1.142 57.297 56.100 0.090 0.000 0.967 15 R CB -0.559 29.796 30.300 0.093 0.000 0.862 15 R HN 0.377 nan 8.270 nan 0.000 0.436 16 Y N 1.281 121.622 120.300 0.067 0.000 2.274 16 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 16 Y C 1.931 177.882 175.900 0.086 0.000 1.145 16 Y CA 1.190 59.348 58.100 0.097 0.000 1.203 16 Y CB 0.078 38.614 38.460 0.126 0.000 0.984 16 Y HN -0.076 nan 8.280 nan 0.000 0.533 17 I N -0.060 120.562 120.570 0.086 0.000 2.333 17 I HA -0.104 4.066 4.170 0.000 0.000 0.246 17 I C 2.448 178.472 176.117 -0.156 0.000 1.106 17 I CA 1.432 62.661 61.300 -0.117 0.000 1.411 17 I CB -1.858 35.964 38.000 -0.297 0.000 1.082 17 I HN 0.362 nan 8.210 nan 0.000 0.420 18 G N 0.355 109.082 108.800 -0.121 0.000 2.807 18 G HA2 -0.147 3.813 3.960 0.000 0.000 0.207 18 G HA3 -0.147 3.813 3.960 0.000 0.000 0.207 18 G C 1.418 176.287 174.900 -0.052 0.000 1.151 18 G CA 0.046 45.090 45.100 -0.095 0.000 0.800 18 G HN 0.465 nan 8.290 nan 0.000 0.523 19 Q N -0.485 119.296 119.800 -0.032 0.000 2.063 19 Q HA 0.065 4.405 4.340 0.000 0.000 0.194 19 Q C 1.904 177.882 176.000 -0.036 0.000 0.974 19 Q CA 0.585 56.360 55.803 -0.048 0.000 0.827 19 Q CB -0.215 28.474 28.738 -0.082 0.000 0.902 19 Q HN 0.434 nan 8.270 nan 0.000 0.462 20 F N 1.717 121.540 119.950 -0.211 0.000 2.373 20 F HA -0.103 4.424 4.527 0.000 0.000 0.300 20 F C 0.678 176.411 175.800 -0.111 0.000 1.080 20 F CA 0.910 58.818 58.000 -0.152 0.000 1.417 20 F CB -0.447 38.459 39.000 -0.157 0.000 1.070 20 F HN 0.062 nan 8.300 nan 0.000 0.546 21 K N 0.378 120.805 120.400 0.045 0.000 2.948 21 K HA -0.284 4.036 4.320 0.000 0.000 0.253 21 K C 0.523 177.130 176.600 0.011 0.000 0.970 21 K CA 1.085 57.369 56.287 -0.005 0.000 0.716 21 K CB -1.734 30.752 32.500 -0.023 0.000 1.249 21 K HN 0.680 nan 8.250 nan 0.000 0.483 22 E N -0.309 119.909 120.200 0.031 0.000 2.603 22 E HA 0.256 4.606 4.350 0.000 0.000 0.211 22 E C 0.719 177.334 176.600 0.024 0.000 0.995 22 E CA -0.190 56.238 56.400 0.045 0.000 0.990 22 E CB 0.711 30.467 29.700 0.095 0.000 1.036 22 E HN 0.345 nan 8.360 nan 0.000 0.475 23 G N 0.723 109.496 108.800 -0.044 0.000 2.860 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.553 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.553 23 G C -0.633 174.205 174.900 -0.102 0.000 1.439 23 G CA -0.419 44.634 45.100 -0.078 0.000 0.879 23 G HN 0.255 nan 8.290 nan 0.000 0.545 24 Y N -1.107 119.182 120.300 -0.019 0.000 2.260 24 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 24 Y C 1.586 177.526 175.900 0.066 0.000 1.317 24 Y CA -0.247 57.812 58.100 -0.069 0.000 1.514 24 Y CB 0.460 38.892 38.460 -0.047 0.000 1.382 24 Y HN 0.462 nan 8.280 nan 0.000 0.581 25 F N 0.011 120.070 119.950 0.181 0.000 2.403 25 F HA 0.106 4.633 4.527 0.000 0.000 0.320 25 F C 0.864 176.704 175.800 0.066 0.000 1.176 25 F CA -0.714 57.340 58.000 0.090 0.000 1.206 25 F CB 0.837 39.874 39.000 0.062 0.000 1.235 25 F HN 0.328 nan 8.300 nan 0.000 0.565 26 S N 2.073 117.912 115.700 0.232 0.000 2.572 26 S HA 0.107 4.577 4.470 0.000 0.000 0.279 26 S C -1.480 173.171 174.600 0.084 0.000 1.341 26 S CA -1.271 56.997 58.200 0.113 0.000 1.043 26 S CB 1.133 64.363 63.200 0.050 0.000 0.887 26 S HN 0.297 nan 8.310 nan 0.000 0.516 27 P HA -0.143 nan 4.420 nan 0.000 0.218 27 P C 1.173 178.484 177.300 0.018 0.000 1.154 27 P CA 1.359 64.473 63.100 0.024 0.000 0.872 27 P CB 0.068 31.773 31.700 0.009 0.000 0.790 28 L N -2.456 118.772 121.223 0.008 0.000 2.179 28 L HA 0.023 4.363 4.340 0.000 0.000 0.208 28 L C 1.511 178.370 176.870 -0.019 0.000 1.096 28 L CA 0.113 54.950 54.840 -0.006 0.000 0.779 28 L CB -0.753 41.299 42.059 -0.012 0.000 0.922 28 L HN -0.065 nan 8.230 nan 0.000 0.443 33 R N 0.982 121.513 120.500 0.053 0.000 2.096 33 R HA 0.068 4.408 4.340 0.000 0.000 0.235 33 R C 1.844 178.196 176.300 0.086 0.000 1.127 33 R CA 2.176 58.336 56.100 0.100 0.000 0.968 33 R CB -0.813 29.610 30.300 0.205 0.000 0.861 33 R HN 0.569 nan 8.270 nan 0.000 0.440 34 L N 0.073 121.337 121.223 0.067 0.000 1.976 34 L HA -0.189 4.152 4.340 0.000 0.000 0.209 34 L C 2.186 179.081 176.870 0.042 0.000 1.071 34 L CA 2.294 57.164 54.840 0.050 0.000 0.746 34 L CB -0.836 41.241 42.059 0.030 0.000 0.890 34 L HN 0.533 nan 8.230 nan 0.000 0.432 35 T N -3.447 111.126 114.554 0.032 0.000 2.897 35 T HA -0.285 4.065 4.350 0.000 0.000 0.271 35 T C 1.588 176.306 174.700 0.030 0.000 1.084 35 T CA 1.638 63.754 62.100 0.027 0.000 1.123 35 T CB -0.367 68.513 68.868 0.019 0.000 0.865 35 T HN 0.472 nan 8.240 nan 0.000 0.496 36 E N 0.658 120.880 120.200 0.036 0.000 2.047 36 E HA -0.172 4.178 4.350 0.000 0.000 0.191 36 E C 2.223 178.847 176.600 0.040 0.000 0.987 36 E CA 1.088 57.510 56.400 0.037 0.000 0.799 36 E CB 0.000 29.727 29.700 0.044 0.000 0.752 36 E HN 0.504 nan 8.360 nan 0.000 0.449 37 E N 0.670 120.900 120.200 0.050 0.000 2.107 37 E HA -0.151 4.199 4.350 0.000 0.000 0.191 37 E C 2.194 178.820 176.600 0.043 0.000 0.982 37 E CA 0.340 56.770 56.400 0.050 0.000 0.809 37 E CB -0.280 29.460 29.700 0.067 0.000 0.756 37 E HN 0.251 nan 8.360 nan 0.000 0.459 38 L N 0.757 122.004 121.223 0.040 0.000 2.012 38 L HA -0.071 4.269 4.340 0.000 0.000 0.210 38 L C 2.187 179.078 176.870 0.034 0.000 1.073 38 L CA 2.223 57.085 54.840 0.036 0.000 0.748 38 L CB -0.793 41.285 42.059 0.032 0.000 0.891 38 L HN 0.158 nan 8.230 nan 0.000 0.431 39 G N -1.865 106.954 108.800 0.031 0.000 2.509 39 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 39 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 39 G C 1.477 176.394 174.900 0.028 0.000 1.124 39 G CA 0.628 45.745 45.100 0.028 0.000 0.776 39 G HN 0.514 nan 8.290 nan 0.000 0.547 40 E N -0.556 119.662 120.200 0.029 0.000 2.112 40 E HA -0.012 4.338 4.350 0.000 0.000 0.190 40 E C 2.282 178.901 176.600 0.031 0.000 0.979 40 E CA 0.244 56.659 56.400 0.025 0.000 0.814 40 E CB -0.044 29.671 29.700 0.026 0.000 0.762 40 E HN 0.332 nan 8.360 nan 0.000 0.460 41 L N 0.636 121.882 121.223 0.038 0.000 2.109 41 L HA 0.017 4.357 4.340 0.000 0.000 0.207 41 L C 2.145 179.049 176.870 0.056 0.000 1.086 41 L CA 1.953 56.821 54.840 0.048 0.000 0.760 41 L CB -0.549 41.539 42.059 0.048 0.000 0.910 41 L HN 0.083 nan 8.230 nan 0.000 0.437 42 A N -0.163 122.686 122.820 0.049 0.000 1.940 42 A HA -0.258 4.062 4.320 0.000 0.000 0.219 42 A C 2.539 180.157 177.584 0.057 0.000 1.176 42 A CA 1.792 53.861 52.037 0.053 0.000 0.631 42 A CB -0.689 18.335 19.000 0.041 0.000 0.814 42 A HN 0.537 nan 8.150 nan 0.000 0.446 43 R N -0.550 119.976 120.500 0.044 0.000 2.083 43 R HA -0.168 4.172 4.340 0.000 0.000 0.237 43 R C 2.018 178.353 176.300 0.059 0.000 1.137 43 R CA 1.715 57.837 56.100 0.038 0.000 0.951 43 R CB -0.217 30.091 30.300 0.014 0.000 0.851 43 R HN 0.475 nan 8.270 nan 0.000 0.434 44 E N 0.104 120.342 120.200 0.064 0.000 2.031 44 E HA -0.137 4.213 4.350 0.000 0.000 0.193 44 E C 2.101 178.774 176.600 0.123 0.000 0.994 44 E CA 1.360 57.816 56.400 0.092 0.000 0.800 44 E CB -0.290 29.456 29.700 0.077 0.000 0.752 44 E HN 0.204 nan 8.360 nan 0.000 0.447 45 V N 1.866 121.862 119.914 0.137 0.000 2.380 45 V HA -0.274 3.846 4.120 0.000 0.000 0.251 45 V C 2.128 178.322 176.094 0.165 0.000 1.063 45 V CA 1.959 64.383 62.300 0.207 0.000 1.055 45 V CB -0.674 31.250 31.823 0.169 0.000 0.657 45 V HN 0.323 nan 8.190 nan 0.000 0.455 46 N N -1.439 117.331 118.700 0.118 0.000 2.459 46 N HA -0.173 4.567 4.740 0.000 0.000 0.181 46 N C 1.846 177.411 175.510 0.091 0.000 1.046 46 N CA 0.671 53.778 53.050 0.095 0.000 0.904 46 N CB 0.073 38.606 38.487 0.077 0.000 0.964 46 N HN 0.679 nan 8.380 nan 0.000 0.444 47 H N 0.324 119.381 119.070 -0.021 0.000 2.344 47 H HA 0.161 4.718 4.556 0.000 0.000 0.307 47 H C 2.106 177.353 175.328 -0.134 0.000 1.057 47 H CA 1.216 57.228 56.048 -0.059 0.000 1.373 47 H CB 0.115 29.844 29.762 -0.055 0.000 1.421 47 H HN -0.097 nan 8.280 nan 0.000 0.532 48 R N -1.364 118.945 120.500 -0.319 0.000 2.153 48 R HA -0.033 4.307 4.340 0.000 0.000 0.218 48 R C 0.524 176.306 176.300 -0.863 0.000 1.072 48 R CA 1.298 56.981 56.100 -0.695 0.000 0.990 48 R CB 0.223 30.043 30.300 -0.800 0.000 0.889 48 R HN 0.384 nan 8.270 nan 0.000 0.452 49 Y N -2.482 117.792 120.300 -0.044 0.000 2.610 49 Y HA 0.418 4.968 4.550 0.000 0.000 0.254 49 Y C 0.819 176.707 175.900 -0.020 0.000 1.110 49 Y CA -0.188 57.894 58.100 -0.030 0.000 1.238 49 Y CB 0.962 39.414 38.460 -0.013 0.000 1.322 49 Y HN 0.036 nan 8.280 nan 0.000 0.547 50 G N 0.808 109.652 108.800 0.073 0.000 2.940 50 G HA2 0.420 4.380 3.960 0.000 0.000 0.164 50 G HA3 0.420 4.380 3.960 0.000 0.000 0.164 50 G C 0.094 175.008 174.900 0.024 0.000 1.326 50 G CA -0.517 44.620 45.100 0.060 0.000 1.020 50 G HN 0.249 nan 8.290 nan 0.000 0.586 51 E N -1.053 119.164 120.200 0.029 0.000 2.887 51 E HA 0.327 4.677 4.350 0.000 0.000 0.206 51 E C -0.477 176.140 176.600 0.028 0.000 0.983 51 E CA -0.416 55.995 56.400 0.020 0.000 1.141 51 E CB 0.878 30.589 29.700 0.019 0.000 1.061 51 E HN 0.140 nan 8.360 nan 0.000 0.468 52 K N 2.649 123.076 120.400 0.045 0.000 2.668 52 K HA 0.273 4.593 4.320 0.000 0.000 0.246 52 K C -2.888 173.778 176.600 0.111 0.000 0.976 52 K CA -2.294 54.028 56.287 0.059 0.000 0.902 52 K CB 1.324 33.852 32.500 0.047 0.000 1.172 52 K HN -0.146 nan 8.250 nan 0.000 0.452 53 P HA 0.108 nan 4.420 nan 0.000 0.275 53 P C -1.022 176.318 177.300 0.067 0.000 1.227 53 P CA -0.293 62.983 63.100 0.293 0.000 0.781 53 P CB 0.734 32.561 31.700 0.211 0.000 0.906 54 K N 0.649 120.943 120.400 -0.176 0.000 2.126 54 K HA 0.656 4.976 4.320 0.000 0.000 0.257 54 K C 0.431 176.919 176.600 -0.187 0.000 1.007 54 K CA -0.832 55.318 56.287 -0.228 0.000 0.928 54 K CB 0.328 32.617 32.500 -0.351 0.000 1.013 54 K HN 0.374 nan 8.250 nan 0.000 0.473 55 K N 1.341 121.673 120.400 -0.113 0.000 2.642 55 K HA 0.694 5.014 4.320 0.000 0.000 0.273 55 K C 0.448 177.001 176.600 -0.077 0.000 1.029 55 K CA -0.365 55.876 56.287 -0.077 0.000 1.071 55 K CB -0.429 32.044 32.500 -0.044 0.000 1.451 55 K HN 1.151 nan 8.250 nan 0.000 0.559 65 E N 1.771 121.980 120.200 0.015 0.000 2.047 65 E HA -0.167 4.183 4.350 0.000 0.000 0.191 65 E C 1.582 178.188 176.600 0.010 0.000 0.987 65 E CA 1.501 57.903 56.400 0.003 0.000 0.799 65 E CB -0.606 29.090 29.700 -0.006 0.000 0.752 65 E HN 0.330 nan 8.360 nan 0.000 0.449 66 E N 0.136 120.348 120.200 0.021 0.000 2.118 66 E HA -0.113 4.238 4.350 0.000 0.000 0.195 66 E C 2.247 178.869 176.600 0.037 0.000 0.992 66 E CA 1.114 57.532 56.400 0.029 0.000 0.804 66 E CB -0.261 29.462 29.700 0.037 0.000 0.741 66 E HN 0.663 nan 8.360 nan 0.000 0.458 67 I N 0.726 121.319 120.570 0.038 0.000 2.353 67 I HA -0.134 4.036 4.170 0.000 0.000 0.248 67 I C 2.493 178.635 176.117 0.041 0.000 1.119 67 I CA 1.096 62.420 61.300 0.040 0.000 1.417 67 I CB -0.490 37.532 38.000 0.037 0.000 1.078 67 I HN 0.098 nan 8.210 nan 0.000 0.421 68 G N 0.475 109.295 108.800 0.033 0.000 2.422 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 68 G C 1.237 176.175 174.900 0.064 0.000 1.146 68 G CA 0.758 45.880 45.100 0.037 0.000 0.769 68 G HN 0.289 nan 8.290 nan 0.000 0.547 69 D N 0.333 120.761 120.400 0.048 0.000 2.144 69 D HA -0.087 4.553 4.640 0.000 0.000 0.199 69 D C 2.748 179.125 176.300 0.128 0.000 0.984 69 D CA 0.772 54.815 54.000 0.072 0.000 0.834 69 D CB -0.246 40.577 40.800 0.040 0.000 0.955 69 D HN 0.254 nan 8.370 nan 0.000 0.465 70 V N 1.218 121.184 119.914 0.086 0.000 2.379 70 V HA -0.170 3.950 4.120 0.000 0.000 0.245 70 V C 2.420 178.555 176.094 0.068 0.000 1.044 70 V CA 0.822 63.166 62.300 0.073 0.000 1.036 70 V CB -0.443 31.410 31.823 0.051 0.000 0.664 70 V HN 0.124 nan 8.190 nan 0.000 0.453 71 L N -0.107 121.158 121.223 0.071 0.000 2.083 71 L HA -0.144 4.196 4.340 0.000 0.000 0.209 71 L C 2.129 179.035 176.870 0.061 0.000 1.083 71 L CA 1.930 56.801 54.840 0.052 0.000 0.752 71 L CB -0.904 41.185 42.059 0.051 0.000 0.899 71 L HN 0.322 nan 8.230 nan 0.000 0.433 72 F N -0.470 119.462 119.950 -0.031 0.000 2.051 72 F HA -0.189 4.338 4.527 0.000 0.000 0.296 72 F C 2.224 178.003 175.800 -0.035 0.000 1.122 72 F CA 2.219 60.193 58.000 -0.043 0.000 1.201 72 F CB -0.708 38.255 39.000 -0.062 0.000 0.978 72 F HN -0.086 nan 8.300 nan 0.000 0.472 73 V N 1.009 120.900 119.914 -0.040 0.000 2.392 73 V HA -0.293 3.827 4.120 0.000 0.000 0.249 73 V C 2.535 178.537 176.094 -0.153 0.000 1.059 73 V CA 1.621 63.853 62.300 -0.114 0.000 1.051 73 V CB -0.926 30.928 31.823 0.053 0.000 0.658 73 V HN 0.448 nan 8.190 nan 0.000 0.455 74 L N 0.091 121.259 121.223 -0.092 0.000 2.017 74 L HA -0.139 4.202 4.340 0.000 0.000 0.208 74 L C 2.480 179.263 176.870 -0.145 0.000 1.073 74 L CA 2.095 56.885 54.840 -0.085 0.000 0.745 74 L CB -0.604 41.432 42.059 -0.038 0.000 0.894 74 L HN 0.229 nan 8.230 nan 0.000 0.432 75 V N -0.494 119.312 119.914 -0.181 0.000 2.295 75 V HA -0.342 3.778 4.120 0.000 0.000 0.246 75 V C 2.824 178.728 176.094 -0.317 0.000 1.049 75 V CA 1.778 63.953 62.300 -0.209 0.000 1.024 75 V CB -0.679 31.032 31.823 -0.187 0.000 0.648 75 V HN 0.549 nan 8.190 nan 0.000 0.447 76 C N -0.412 118.615 119.300 -0.456 0.000 2.393 76 C HA -0.232 4.228 4.460 0.000 0.000 0.276 76 C C 2.695 177.343 174.990 -0.571 0.000 1.215 76 C CA 1.678 60.377 59.018 -0.532 0.000 1.743 76 C CB -1.142 26.302 27.740 -0.494 0.000 2.044 76 C HN 0.642 nan 8.230 nan 0.000 0.464 77 L N 1.127 122.143 121.223 -0.345 0.000 2.012 77 L HA -0.147 4.193 4.340 0.000 0.000 0.210 77 L C 2.734 179.445 176.870 -0.266 0.000 1.073 77 L CA 1.930 56.613 54.840 -0.262 0.000 0.748 77 L CB -0.587 41.389 42.059 -0.139 0.000 0.891 77 L HN 0.340 nan 8.230 nan 0.000 0.431 78 A N 0.210 122.898 122.820 -0.220 0.000 1.917 78 A HA -0.276 4.044 4.320 0.000 0.000 0.219 78 A C 1.969 179.434 177.584 -0.198 0.000 1.182 78 A CA 2.243 54.179 52.037 -0.167 0.000 0.633 78 A CB -0.815 18.110 19.000 -0.124 0.000 0.819 78 A HN 0.635 nan 8.150 nan 0.000 0.448 79 N N 0.331 118.849 118.700 -0.303 0.000 2.080 79 N HA -0.138 4.602 4.740 0.000 0.000 0.189 79 N C 2.150 177.458 175.510 -0.337 0.000 1.036 79 N CA 1.986 54.863 53.050 -0.288 0.000 0.846 79 N CB -0.771 37.539 38.487 -0.296 0.000 1.015 79 N HN 0.652 nan 8.380 nan 0.000 0.423 80 S N 1.039 116.311 115.700 -0.712 0.000 2.387 80 S HA -0.103 4.367 4.470 0.000 0.000 0.230 80 S C 1.596 176.124 174.600 -0.120 0.000 1.035 80 S CA 0.887 58.852 58.200 -0.391 0.000 1.014 80 S CB -0.642 62.319 63.200 -0.399 0.000 0.836 80 S HN 0.302 nan 8.310 nan 0.000 0.466 81 L N 1.613 122.752 121.223 -0.141 0.000 2.688 81 L HA 0.235 4.575 4.340 0.000 0.000 0.234 81 L C -0.376 176.463 176.870 -0.052 0.000 1.192 81 L CA -0.183 54.615 54.840 -0.070 0.000 0.984 81 L CB -0.745 41.272 42.059 -0.070 0.000 1.232 81 L HN 0.146 nan 8.230 nan 0.000 0.465 82 D N 1.924 122.296 120.400 -0.046 0.000 2.802 82 D HA -0.190 4.450 4.640 0.000 0.000 0.229 82 D C -0.195 176.086 176.300 -0.032 0.000 1.203 82 D CA 1.091 55.076 54.000 -0.024 0.000 0.712 82 D CB -0.578 40.220 40.800 -0.004 0.000 0.973 82 D HN 0.318 nan 8.370 nan 0.000 0.407 83 I N 0.271 120.813 120.570 -0.048 0.000 2.509 83 I HA 0.122 4.292 4.170 0.000 0.000 0.293 83 I C 0.522 176.618 176.117 -0.034 0.000 1.020 83 I CA -0.762 60.514 61.300 -0.041 0.000 1.088 83 I CB 2.091 40.061 38.000 -0.050 0.000 1.267 83 I HN -0.062 nan 8.210 nan 0.000 0.430 84 S N 5.483 121.171 115.700 -0.021 0.000 2.400 84 S HA 0.171 4.641 4.470 0.000 0.000 0.295 84 S C 0.904 175.501 174.600 -0.005 0.000 1.113 84 S CA -0.536 57.658 58.200 -0.011 0.000 1.064 84 S CB 0.401 63.599 63.200 -0.003 0.000 0.990 84 S HN 0.535 nan 8.310 nan 0.000 0.502 85 L N 5.247 126.465 121.223 -0.009 0.000 2.083 85 L HA -0.008 4.333 4.340 0.000 0.000 0.209 85 L C 2.436 179.329 176.870 0.038 0.000 1.083 85 L CA 1.958 56.800 54.840 0.003 0.000 0.752 85 L CB -0.925 41.126 42.059 -0.014 0.000 0.899 85 L HN 0.897 nan 8.230 nan 0.000 0.433 86 E N -0.672 119.545 120.200 0.028 0.000 2.051 86 E HA -0.236 4.114 4.350 0.000 0.000 0.192 86 E C 1.974 178.630 176.600 0.094 0.000 0.991 86 E CA 1.377 57.809 56.400 0.054 0.000 0.799 86 E CB 0.010 29.724 29.700 0.025 0.000 0.748 86 E HN 0.568 nan 8.360 nan 0.000 0.449 87 E N 0.073 120.302 120.200 0.048 0.000 2.051 87 E HA -0.204 4.146 4.350 0.000 0.000 0.192 87 E C 2.076 178.693 176.600 0.028 0.000 0.991 87 E CA 0.839 57.257 56.400 0.030 0.000 0.799 87 E CB -0.162 29.540 29.700 0.004 0.000 0.748 87 E HN 0.345 nan 8.360 nan 0.000 0.449 88 A N 1.155 123.992 122.820 0.029 0.000 1.917 88 A HA -0.294 4.026 4.320 0.000 0.000 0.219 88 A C 1.939 179.543 177.584 0.034 0.000 1.182 88 A CA 2.223 54.270 52.037 0.016 0.000 0.633 88 A CB -0.921 18.087 19.000 0.014 0.000 0.819 88 A HN 0.383 nan 8.150 nan 0.000 0.448 89 H N 0.202 119.269 119.070 -0.006 0.000 2.267 89 H HA -0.150 4.406 4.556 0.000 0.000 0.297 89 H C 1.614 176.955 175.328 0.021 0.000 1.080 89 H CA 2.183 58.238 56.048 0.011 0.000 1.278 89 H CB -0.256 29.517 29.762 0.018 0.000 1.365 89 H HN 0.424 nan 8.280 nan 0.000 0.489 90 D N -0.120 120.256 120.400 -0.040 0.000 2.221 90 D HA -0.146 4.494 4.640 0.000 0.000 0.204 90 D C 2.305 178.563 176.300 -0.070 0.000 0.982 90 D CA 0.829 54.783 54.000 -0.076 0.000 0.857 90 D CB -0.209 40.618 40.800 0.045 0.000 0.934 90 D HN 0.416 nan 8.370 nan 0.000 0.475 91 R N 0.638 121.096 120.500 -0.070 0.000 2.066 91 R HA -0.058 4.282 4.340 0.000 0.000 0.232 91 R C 1.126 177.373 176.300 -0.088 0.000 1.131 91 R CA 0.443 56.499 56.100 -0.073 0.000 0.955 91 R CB -0.056 30.198 30.300 -0.075 0.000 0.851 91 R HN -0.064 nan 8.270 nan 0.000 0.432 95 K N 1.161 121.530 120.400 -0.051 0.000 2.057 95 K HA -0.054 4.266 4.320 0.000 0.000 0.207 95 K C 1.756 178.287 176.600 -0.114 0.000 1.049 95 K CA 1.753 57.962 56.287 -0.129 0.000 0.931 95 K CB -1.129 31.226 32.500 -0.242 0.000 0.714 95 K HN 0.159 nan 8.250 nan 0.000 0.440 96 F N 1.835 121.745 119.950 -0.067 0.000 2.234 96 F HA -0.045 4.482 4.527 0.000 0.000 0.299 96 F C 2.044 177.792 175.800 -0.087 0.000 1.087 96 F CA 1.044 59.004 58.000 -0.066 0.000 1.340 96 F CB -0.048 38.919 39.000 -0.056 0.000 1.031 96 F HN 0.283 nan 8.300 nan 0.000 0.500 97 N N -0.908 117.826 118.700 0.056 0.000 2.432 97 N HA 0.064 4.804 4.740 0.000 0.000 0.174 97 N C 1.215 176.648 175.510 -0.128 0.000 1.037 97 N CA 1.014 54.043 53.050 -0.035 0.000 0.892 97 N CB -0.615 37.846 38.487 -0.043 0.000 1.049 97 N HN 0.259 nan 8.380 nan 0.000 0.442 98 T N 0.007 114.395 114.554 -0.276 0.000 2.882 98 T HA 0.365 4.715 4.350 0.000 0.000 0.287 98 T C 0.690 175.306 174.700 -0.140 0.000 1.014 98 T CA -0.306 61.608 62.100 -0.310 0.000 1.049 98 T CB 0.411 68.851 68.868 -0.714 0.000 1.001 98 T HN 0.112 nan 8.240 nan 0.000 0.525 99 R N 1.319 121.767 120.500 -0.086 0.000 3.758 99 R HA -0.152 4.188 4.340 0.000 0.000 0.299 99 R C -0.059 176.225 176.300 -0.027 0.000 1.182 99 R CA 0.805 56.883 56.100 -0.038 0.000 0.809 99 R CB -1.838 28.448 30.300 -0.023 0.000 1.249 99 R HN 1.065 nan 8.270 nan 0.000 0.497 100 D N 0.000 120.381 120.400 -0.032 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 100 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683