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 2vlp_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC NADTSSEEEL VKLVTHFEEM TEHPSGSDLI DATA SEQUENCE YYPKEGDDDS PSGIVNTVKQ WRAANGKSGF KQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.867 176.600 0.444 0.000 0.988 4 K CA 0.000 56.458 56.287 0.285 0.000 0.838 4 K CB 0.000 32.591 32.500 0.152 0.000 1.064 5 H N -0.330 118.837 119.070 0.161 0.000 2.431 5 H HA 0.151 4.707 4.556 -0.000 0.000 0.295 5 H C 0.072 175.482 175.328 0.136 0.000 1.038 5 H CA 1.318 57.449 56.048 0.138 0.000 1.360 5 H CB 0.718 30.520 29.762 0.066 0.000 1.433 5 H HN 0.096 nan 8.280 nan 0.000 0.536 6 S N -0.852 114.832 115.700 -0.027 0.000 2.547 6 S HA 0.125 4.595 4.470 -0.000 0.000 0.270 6 S C 0.548 175.187 174.600 0.066 0.000 1.150 6 S CA -0.745 57.377 58.200 -0.129 0.000 0.850 6 S CB 0.982 63.990 63.200 -0.320 0.000 1.118 6 S HN 0.285 nan 8.310 nan 0.000 0.461 7 I N 2.797 123.374 120.570 0.012 0.000 2.423 7 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 7 I C 2.199 178.385 176.117 0.116 0.000 1.151 7 I CA 1.916 63.254 61.300 0.062 0.000 1.421 7 I CB -0.128 37.713 38.000 -0.266 0.000 1.079 7 I HN 0.874 nan 8.210 nan 0.000 0.431 8 S N -0.868 114.838 115.700 0.010 0.000 2.607 8 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 8 S C 1.301 175.941 174.600 0.067 0.000 0.969 8 S CA 0.519 58.733 58.200 0.024 0.000 0.927 8 S CB -0.316 62.864 63.200 -0.032 0.000 0.772 8 S HN 0.421 nan 8.310 nan 0.000 0.533 9 D N 0.305 120.738 120.400 0.054 0.000 2.347 9 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 9 D C -0.449 175.775 176.300 -0.126 0.000 0.976 9 D CA 0.567 54.538 54.000 -0.049 0.000 0.884 9 D CB -0.041 40.690 40.800 -0.115 0.000 0.915 9 D HN 0.512 nan 8.370 nan 0.000 0.526 10 Y N 0.797 121.207 120.300 0.183 0.000 2.342 10 Y HA 0.193 4.743 4.550 -0.000 0.000 0.334 10 Y C 1.287 177.308 175.900 0.203 0.000 1.067 10 Y CA -0.990 57.239 58.100 0.215 0.000 1.128 10 Y CB 1.025 39.683 38.460 0.329 0.000 1.200 10 Y HN -0.263 nan 8.280 nan 0.000 0.464 11 T N -1.908 112.793 114.554 0.246 0.000 2.813 11 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 11 T C 1.130 175.780 174.700 -0.083 0.000 1.036 11 T CA -0.448 61.728 62.100 0.127 0.000 1.044 11 T CB 1.018 69.930 68.868 0.072 0.000 0.993 11 T HN 0.880 nan 8.240 nan 0.000 0.535 12 E N 0.786 120.803 120.200 -0.305 0.000 2.118 12 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 12 E C 2.265 178.662 176.600 -0.339 0.000 0.992 12 E CA 1.178 57.110 56.400 -0.779 0.000 0.804 12 E CB -0.581 28.850 29.700 -0.448 0.000 0.741 12 E HN 0.819 nan 8.360 nan 0.000 0.458 13 A N 0.859 123.599 122.820 -0.132 0.000 1.930 13 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 13 A C 1.921 179.497 177.584 -0.013 0.000 1.175 13 A CA 1.465 53.469 52.037 -0.055 0.000 0.627 13 A CB -0.423 18.566 19.000 -0.018 0.000 0.815 13 A HN 0.314 nan 8.150 nan 0.000 0.443 14 E N -1.510 118.720 120.200 0.050 0.000 2.077 14 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 14 E C 1.710 178.387 176.600 0.129 0.000 0.989 14 E CA 1.271 57.764 56.400 0.156 0.000 0.800 14 E CB -0.227 29.678 29.700 0.342 0.000 0.746 14 E HN 0.677 nan 8.360 nan 0.000 0.452 15 F N 0.926 120.793 119.950 -0.139 0.000 2.206 15 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 15 F C 2.038 177.750 175.800 -0.148 0.000 1.090 15 F CA 0.601 58.464 58.000 -0.228 0.000 1.323 15 F CB -0.073 38.727 39.000 -0.334 0.000 1.028 15 F HN -0.010 nan 8.300 nan 0.000 0.492 16 L N 0.381 121.551 121.223 -0.088 0.000 2.046 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 16 L C 2.345 179.137 176.870 -0.130 0.000 1.077 16 L CA 1.780 56.556 54.840 -0.107 0.000 0.747 16 L CB -0.998 41.022 42.059 -0.065 0.000 0.896 16 L HN 0.110 nan 8.230 nan 0.000 0.432 17 Q N -0.626 119.119 119.800 -0.091 0.000 2.061 17 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 17 Q C 2.265 178.194 176.000 -0.118 0.000 0.984 17 Q CA 2.027 57.785 55.803 -0.074 0.000 0.846 17 Q CB -0.812 27.913 28.738 -0.022 0.000 0.902 17 Q HN 0.539 nan 8.270 nan 0.000 0.421 18 L N 0.153 121.272 121.223 -0.174 0.000 2.017 18 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 18 L C 2.217 178.920 176.870 -0.278 0.000 1.073 18 L CA 1.540 56.250 54.840 -0.216 0.000 0.745 18 L CB -0.848 41.025 42.059 -0.310 0.000 0.894 18 L HN -0.046 nan 8.230 nan 0.000 0.432 19 V N -0.189 119.485 119.914 -0.400 0.000 2.343 19 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 19 V C 2.511 178.446 176.094 -0.266 0.000 1.051 19 V CA 2.226 64.299 62.300 -0.379 0.000 1.036 19 V CB -1.269 30.346 31.823 -0.347 0.000 0.654 19 V HN 0.597 nan 8.190 nan 0.000 0.451 20 T N -0.467 113.971 114.554 -0.193 0.000 2.684 20 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 20 T C 1.968 176.594 174.700 -0.124 0.000 1.036 20 T CA 2.114 64.130 62.100 -0.140 0.000 1.148 20 T CB -0.503 68.304 68.868 -0.101 0.000 0.863 20 T HN 0.548 nan 8.240 nan 0.000 0.436 21 T N 2.172 116.659 114.554 -0.113 0.000 2.653 21 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 21 T C 1.951 176.595 174.700 -0.093 0.000 1.035 21 T CA 1.285 63.334 62.100 -0.084 0.000 1.154 21 T CB -0.522 68.305 68.868 -0.068 0.000 0.862 21 T HN 0.326 nan 8.240 nan 0.000 0.441 22 I N 0.461 120.948 120.570 -0.138 0.000 2.179 22 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 22 I C 2.647 178.679 176.117 -0.141 0.000 1.088 22 I CA 0.959 62.174 61.300 -0.142 0.000 1.357 22 I CB -0.360 37.489 38.000 -0.251 0.000 1.051 22 I HN 0.332 nan 8.210 nan 0.000 0.409 23 C N 0.678 119.859 119.300 -0.198 0.000 2.432 23 C HA -0.082 4.378 4.460 -0.000 0.000 0.280 23 C C 2.282 177.209 174.990 -0.105 0.000 1.353 23 C CA 0.663 59.566 59.018 -0.192 0.000 1.766 23 C CB -1.408 26.207 27.740 -0.207 0.000 1.924 23 C HN 0.528 nan 8.230 nan 0.000 0.509 24 N N 0.566 119.215 118.700 -0.085 0.000 2.412 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.184 24 N C 1.058 176.547 175.510 -0.035 0.000 1.101 24 N CA 0.894 53.910 53.050 -0.055 0.000 0.881 24 N CB -0.272 38.184 38.487 -0.053 0.000 0.969 24 N HN 0.426 nan 8.380 nan 0.000 0.459 25 A N 0.657 123.461 122.820 -0.027 0.000 2.704 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.299 25 A C -0.310 177.263 177.584 -0.018 0.000 1.507 25 A CA 0.603 52.633 52.037 -0.011 0.000 0.776 25 A CB -1.858 17.142 19.000 -0.001 0.000 1.027 25 A HN 0.169 nan 8.150 nan 0.000 0.475 26 D N 1.218 121.603 120.400 -0.026 0.000 2.934 26 D HA 0.282 4.922 4.640 -0.000 0.000 0.237 26 D C 0.977 177.267 176.300 -0.017 0.000 1.158 26 D CA 1.331 55.317 54.000 -0.023 0.000 0.971 26 D CB -0.209 40.574 40.800 -0.029 0.000 1.123 26 D HN 0.864 nan 8.370 nan 0.000 0.467 27 T N -4.058 110.489 114.554 -0.012 0.000 2.907 27 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 27 T C 1.287 175.983 174.700 -0.006 0.000 1.066 27 T CA -0.685 61.410 62.100 -0.008 0.000 1.012 27 T CB 1.647 70.512 68.868 -0.004 0.000 1.184 27 T HN -0.074 nan 8.240 nan 0.000 0.522 28 S N -0.020 115.678 115.700 -0.004 0.000 2.496 28 S HA 0.298 4.768 4.470 -0.000 0.000 0.224 28 S C 0.841 175.439 174.600 -0.004 0.000 0.996 28 S CA 0.196 58.394 58.200 -0.004 0.000 0.927 28 S CB -0.652 62.547 63.200 -0.003 0.000 0.774 28 S HN 1.439 nan 8.310 nan 0.000 0.524 29 S N -0.556 115.142 115.700 -0.003 0.000 2.588 29 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 29 S C 0.221 174.818 174.600 -0.005 0.000 1.157 29 S CA -0.539 57.659 58.200 -0.004 0.000 0.824 29 S CB 1.359 64.557 63.200 -0.002 0.000 1.126 29 S HN 0.115 nan 8.310 nan 0.000 0.464 30 E N 0.658 120.853 120.200 -0.008 0.000 2.077 30 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 30 E C 1.178 177.775 176.600 -0.005 0.000 0.989 30 E CA 1.752 58.145 56.400 -0.011 0.000 0.800 30 E CB -0.212 29.478 29.700 -0.017 0.000 0.746 30 E HN 0.725 nan 8.360 nan 0.000 0.452 31 E N 0.661 120.861 120.200 -0.001 0.000 2.085 31 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 31 E C 2.037 178.644 176.600 0.012 0.000 0.994 31 E CA 1.346 57.749 56.400 0.005 0.000 0.801 31 E CB -0.022 29.682 29.700 0.006 0.000 0.743 31 E HN 0.263 nan 8.360 nan 0.000 0.453 32 E N 0.079 120.284 120.200 0.009 0.000 2.072 32 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 32 E C 2.125 178.735 176.600 0.017 0.000 0.985 32 E CA 0.482 56.889 56.400 0.012 0.000 0.801 32 E CB -0.285 29.418 29.700 0.006 0.000 0.750 32 E HN 0.181 nan 8.360 nan 0.000 0.452 33 L N 0.812 122.043 121.223 0.012 0.000 2.046 33 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 33 L C 2.269 179.160 176.870 0.034 0.000 1.077 33 L CA 1.318 56.169 54.840 0.019 0.000 0.747 33 L CB -0.515 41.550 42.059 0.010 0.000 0.896 33 L HN -0.108 nan 8.230 nan 0.000 0.432 34 V N -0.051 119.878 119.914 0.025 0.000 2.407 34 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 34 V C 2.609 178.742 176.094 0.064 0.000 1.055 34 V CA 1.964 64.285 62.300 0.035 0.000 1.049 34 V CB -0.820 31.013 31.823 0.017 0.000 0.662 34 V HN 0.571 nan 8.190 nan 0.000 0.455 35 K N 0.237 120.672 120.400 0.058 0.000 2.057 35 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 35 K C 2.090 178.760 176.600 0.116 0.000 1.049 35 K CA 1.603 57.936 56.287 0.077 0.000 0.931 35 K CB -0.243 32.287 32.500 0.050 0.000 0.714 35 K HN 0.380 nan 8.250 nan 0.000 0.440 36 L N 0.457 121.738 121.223 0.097 0.000 2.093 36 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 36 L C 2.337 179.318 176.870 0.184 0.000 1.085 36 L CA 0.862 55.778 54.840 0.127 0.000 0.755 36 L CB -0.275 41.820 42.059 0.060 0.000 0.904 36 L HN 0.106 nan 8.230 nan 0.000 0.435 37 V N -0.532 119.467 119.914 0.142 0.000 2.307 37 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 37 V C 2.552 178.796 176.094 0.249 0.000 1.045 37 V CA 2.262 64.662 62.300 0.168 0.000 1.024 37 V CB -0.654 31.259 31.823 0.151 0.000 0.651 37 V HN 0.464 nan 8.190 nan 0.000 0.449 38 T N -1.154 113.519 114.554 0.198 0.000 2.720 38 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 38 T C 1.855 176.693 174.700 0.231 0.000 1.037 38 T CA 1.916 64.129 62.100 0.189 0.000 1.144 38 T CB -0.441 68.514 68.868 0.144 0.000 0.864 38 T HN 0.636 nan 8.240 nan 0.000 0.444 39 H N -0.148 119.018 119.070 0.161 0.000 2.357 39 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 39 H C 2.258 177.708 175.328 0.203 0.000 1.082 39 H CA 1.513 57.662 56.048 0.168 0.000 1.342 39 H CB -0.368 29.493 29.762 0.165 0.000 1.389 39 H HN 0.416 nan 8.280 nan 0.000 0.511 40 F N 2.091 122.077 119.950 0.060 0.000 2.065 40 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 40 F C 2.362 178.186 175.800 0.041 0.000 1.112 40 F CA 2.245 60.261 58.000 0.027 0.000 1.212 40 F CB -0.253 38.746 39.000 -0.002 0.000 0.975 40 F HN 0.221 nan 8.300 nan 0.000 0.476 41 E N -0.040 120.263 120.200 0.171 0.000 2.077 41 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 41 E C 2.068 178.622 176.600 -0.077 0.000 0.989 41 E CA 1.570 57.981 56.400 0.017 0.000 0.800 41 E CB -0.323 29.463 29.700 0.142 0.000 0.746 41 E HN 0.610 nan 8.360 nan 0.000 0.452 42 E N 0.165 120.346 120.200 -0.031 0.000 2.118 42 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 42 E C 2.044 178.570 176.600 -0.123 0.000 0.992 42 E CA 0.988 57.358 56.400 -0.049 0.000 0.804 42 E CB 0.015 29.722 29.700 0.012 0.000 0.741 42 E HN 0.218 nan 8.360 nan 0.000 0.458 43 M N 0.287 119.759 119.600 -0.213 0.000 2.098 43 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 43 M C 2.726 178.880 176.300 -0.243 0.000 1.072 43 M CA 1.854 57.022 55.300 -0.220 0.000 1.133 43 M CB -1.496 30.988 32.600 -0.193 0.000 1.344 43 M HN 0.216 nan 8.290 nan 0.000 0.414 44 T N -2.018 112.339 114.554 -0.329 0.000 2.904 44 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 44 T C 0.810 175.444 174.700 -0.110 0.000 1.059 44 T CA 1.256 63.178 62.100 -0.297 0.000 1.137 44 T CB -0.332 68.249 68.868 -0.478 0.000 0.879 44 T HN 0.561 nan 8.240 nan 0.000 0.467 45 E N -0.430 119.703 120.200 -0.112 0.000 3.065 45 E HA -0.266 4.084 4.350 -0.000 0.000 0.277 45 E C 0.031 176.551 176.600 -0.133 0.000 1.008 45 E CA 0.682 57.065 56.400 -0.027 0.000 0.864 45 E CB -2.293 27.454 29.700 0.078 0.000 1.439 45 E HN 0.898 nan 8.360 nan 0.000 0.445 46 H N 0.768 119.547 119.070 -0.485 0.000 2.683 46 H HA 0.089 4.645 4.556 -0.000 0.000 0.339 46 H C -0.971 174.054 175.328 -0.505 0.000 1.081 46 H CA -1.093 54.370 56.048 -0.976 0.000 1.432 46 H CB 1.031 30.260 29.762 -0.889 0.000 1.462 46 H HN -0.131 nan 8.280 nan 0.000 0.557 47 P HA -0.061 nan 4.420 nan 0.000 0.229 47 P C 0.910 178.228 177.300 0.029 0.000 1.160 47 P CA 0.642 63.669 63.100 -0.122 0.000 0.777 47 P CB 0.481 32.103 31.700 -0.130 0.000 0.814 48 S N -0.751 115.079 115.700 0.215 0.000 2.474 48 S HA 0.167 4.637 4.470 -0.000 0.000 0.235 48 S C 1.513 176.156 174.600 0.072 0.000 0.997 48 S CA 0.880 59.148 58.200 0.114 0.000 0.949 48 S CB -0.933 62.280 63.200 0.022 0.000 0.766 48 S HN 0.510 nan 8.310 nan 0.000 0.517 49 G N 1.566 110.411 108.800 0.074 0.000 2.596 49 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.295 49 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.295 49 G C 1.054 176.077 174.900 0.205 0.000 1.240 49 G CA 0.793 45.963 45.100 0.115 0.000 0.985 49 G HN 0.931 nan 8.290 nan 0.000 0.555 50 S N 0.070 115.902 115.700 0.221 0.000 2.500 50 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 50 S C 1.547 176.293 174.600 0.243 0.000 0.989 50 S CA 1.993 60.348 58.200 0.258 0.000 0.951 50 S CB -0.114 63.258 63.200 0.287 0.000 0.759 50 S HN 0.555 nan 8.310 nan 0.000 0.523 51 D N 2.011 122.532 120.400 0.202 0.000 2.218 51 D HA 0.027 4.667 4.640 -0.000 0.000 0.204 51 D C 1.798 178.146 176.300 0.079 0.000 0.976 51 D CA 0.650 54.782 54.000 0.220 0.000 0.853 51 D CB -0.421 40.480 40.800 0.168 0.000 0.939 51 D HN 0.409 nan 8.370 nan 0.000 0.481 52 L N 0.137 121.358 121.223 -0.004 0.000 2.081 52 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 52 L C 2.251 179.021 176.870 -0.166 0.000 1.080 52 L CA 0.996 55.785 54.840 -0.084 0.000 0.754 52 L CB -0.319 41.727 42.059 -0.022 0.000 0.893 52 L HN 0.095 nan 8.230 nan 0.000 0.433 53 I N -2.585 117.804 120.570 -0.302 0.000 2.494 53 I HA -0.189 3.981 4.170 -0.000 0.000 0.250 53 I C 1.925 177.638 176.117 -0.673 0.000 1.112 53 I CA 1.061 61.980 61.300 -0.635 0.000 1.438 53 I CB -0.062 37.299 38.000 -1.064 0.000 1.111 53 I HN 0.087 nan 8.210 nan 0.000 0.431 54 Y N -1.430 118.760 120.300 -0.183 0.000 2.522 54 Y HA 0.112 4.662 4.550 0.000 0.000 0.277 54 Y C 0.360 175.852 175.900 -0.680 0.000 1.104 54 Y CA 0.079 57.949 58.100 -0.384 0.000 1.260 54 Y CB 0.448 38.734 38.460 -0.290 0.000 1.151 54 Y HN -0.027 nan 8.280 nan 0.000 0.539 55 Y N 1.360 121.698 120.300 0.063 0.000 2.495 55 Y HA 0.336 4.886 4.550 0.001 0.000 0.362 55 Y C -2.511 173.388 175.900 -0.002 0.000 0.956 55 Y CA -3.172 54.948 58.100 0.034 0.000 1.127 55 Y CB -0.013 38.473 38.460 0.045 0.000 1.173 55 Y HN -0.100 nan 8.280 nan 0.000 0.639 56 P HA 0.063 nan 4.420 nan 0.000 0.272 56 P C -0.328 176.994 177.300 0.036 0.000 1.223 56 P CA -0.283 62.820 63.100 0.005 0.000 0.784 56 P CB 1.345 33.022 31.700 -0.040 0.000 0.923 57 K N 0.902 121.321 120.400 0.032 0.000 2.380 57 K HA 0.016 4.336 4.320 -0.000 0.000 0.267 57 K C 0.823 177.441 176.600 0.029 0.000 0.990 57 K CA -0.150 56.161 56.287 0.039 0.000 0.946 57 K CB 0.267 32.792 32.500 0.042 0.000 0.937 57 K HN 0.504 nan 8.250 nan 0.000 0.491 58 E N 0.904 121.123 120.200 0.031 0.000 2.502 58 E HA -0.129 4.221 4.350 -0.000 0.000 0.261 58 E C 0.562 177.174 176.600 0.020 0.000 0.974 58 E CA 0.798 57.212 56.400 0.024 0.000 0.936 58 E CB 0.078 29.793 29.700 0.024 0.000 0.926 58 E HN 0.761 nan 8.360 nan 0.000 0.459 59 G N 3.855 112.663 108.800 0.014 0.000 2.175 59 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 59 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 59 G C -0.292 174.617 174.900 0.015 0.000 0.979 59 G CA 0.466 45.575 45.100 0.014 0.000 0.663 59 G HN 0.671 nan 8.290 nan 0.000 0.533 60 D N 0.446 120.854 120.400 0.013 0.000 2.255 60 D HA 0.446 5.085 4.640 -0.000 0.000 0.249 60 D C -0.041 176.257 176.300 -0.004 0.000 1.078 60 D CA -0.378 53.629 54.000 0.010 0.000 0.896 60 D CB 1.125 41.930 40.800 0.009 0.000 1.194 60 D HN 0.119 nan 8.370 nan 0.000 0.429 61 D N 1.179 121.578 120.400 -0.001 0.000 2.352 61 D HA 0.003 4.643 4.640 -0.000 0.000 0.245 61 D C -0.037 176.244 176.300 -0.032 0.000 1.224 61 D CA -0.386 53.607 54.000 -0.012 0.000 0.879 61 D CB 0.494 41.294 40.800 0.001 0.000 1.057 61 D HN 0.252 nan 8.370 nan 0.000 0.491 62 D N 1.318 121.685 120.400 -0.055 0.000 2.395 62 D HA -0.028 4.612 4.640 -0.000 0.000 0.226 62 D C 0.262 176.497 176.300 -0.109 0.000 1.146 62 D CA -0.420 53.523 54.000 -0.095 0.000 0.830 62 D CB -0.513 40.214 40.800 -0.123 0.000 0.958 62 D HN 0.183 nan 8.370 nan 0.000 0.501 63 S N -0.336 115.319 115.700 -0.076 0.000 2.589 63 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 63 S C -1.517 173.034 174.600 -0.083 0.000 1.342 63 S CA -0.840 57.315 58.200 -0.075 0.000 1.005 63 S CB 1.391 64.562 63.200 -0.047 0.000 0.909 63 S HN -0.196 nan 8.310 nan 0.000 0.555 64 P HA -0.180 nan 4.420 nan 0.000 0.215 64 P C 1.955 179.232 177.300 -0.038 0.000 1.163 64 P CA 2.122 65.167 63.100 -0.092 0.000 0.894 64 P CB -0.245 31.398 31.700 -0.095 0.000 0.791 65 S N -1.326 114.361 115.700 -0.021 0.000 2.402 65 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 65 S C 2.284 176.904 174.600 0.034 0.000 1.021 65 S CA 1.307 59.514 58.200 0.011 0.000 0.974 65 S CB -1.846 61.357 63.200 0.005 0.000 0.800 65 S HN 0.196 nan 8.310 nan 0.000 0.484 66 G N 2.281 111.089 108.800 0.013 0.000 2.459 66 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 66 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 66 G C 1.416 176.343 174.900 0.045 0.000 1.183 66 G CA 1.072 46.185 45.100 0.022 0.000 0.776 66 G HN 0.565 nan 8.290 nan 0.000 0.552 67 I N 0.413 120.999 120.570 0.028 0.000 2.151 67 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 67 I C 2.817 179.054 176.117 0.199 0.000 1.080 67 I CA 0.711 62.057 61.300 0.076 0.000 1.339 67 I CB -0.389 37.613 38.000 0.004 0.000 1.039 67 I HN 0.041 nan 8.210 nan 0.000 0.409 68 V N 1.081 121.124 119.914 0.215 0.000 2.287 68 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 68 V C 2.315 178.590 176.094 0.302 0.000 1.053 68 V CA 2.340 64.851 62.300 0.351 0.000 1.027 68 V CB -0.984 31.004 31.823 0.275 0.000 0.646 68 V HN 0.569 nan 8.190 nan 0.000 0.447 69 N N -0.053 118.765 118.700 0.196 0.000 2.084 69 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 69 N C 1.817 177.424 175.510 0.162 0.000 1.030 69 N CA 2.139 55.287 53.050 0.164 0.000 0.849 69 N CB -0.064 38.489 38.487 0.109 0.000 1.012 69 N HN 0.488 nan 8.380 nan 0.000 0.423 70 T N 0.986 115.629 114.554 0.148 0.000 2.684 70 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 70 T C 2.069 176.897 174.700 0.214 0.000 1.036 70 T CA 1.325 63.516 62.100 0.151 0.000 1.148 70 T CB -0.348 68.572 68.868 0.087 0.000 0.863 70 T HN 0.051 nan 8.240 nan 0.000 0.436 71 V N 1.375 121.415 119.914 0.210 0.000 2.287 71 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 71 V C 2.505 178.710 176.094 0.184 0.000 1.053 71 V CA 1.837 64.266 62.300 0.213 0.000 1.027 71 V CB -0.525 31.419 31.823 0.201 0.000 0.646 71 V HN 0.435 nan 8.190 nan 0.000 0.447 72 K N -0.556 119.941 120.400 0.162 0.000 2.057 72 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 72 K C 2.293 178.928 176.600 0.059 0.000 1.049 72 K CA 1.765 58.093 56.287 0.068 0.000 0.931 72 K CB -0.106 32.517 32.500 0.205 0.000 0.714 72 K HN 0.552 nan 8.250 nan 0.000 0.440 73 Q N -1.095 118.778 119.800 0.122 0.000 2.123 73 Q HA -0.187 4.153 4.340 -0.000 0.000 0.199 73 Q C 1.774 177.835 176.000 0.102 0.000 0.966 73 Q CA 1.478 57.338 55.803 0.095 0.000 0.845 73 Q CB -0.186 28.618 28.738 0.110 0.000 0.907 73 Q HN 0.459 nan 8.270 nan 0.000 0.439 74 W N 1.775 123.089 121.300 0.024 0.000 2.358 74 W HA -0.144 4.517 4.660 0.000 0.000 0.303 74 W C 1.879 178.367 176.519 -0.052 0.000 1.208 74 W CA 1.319 58.672 57.345 0.014 0.000 1.274 74 W CB 0.116 29.646 29.460 0.117 0.000 1.138 74 W HN -0.084 nan 8.180 nan 0.000 0.515 75 R N -0.138 120.379 120.500 0.029 0.000 2.090 75 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 75 R C 2.451 178.578 176.300 -0.289 0.000 1.110 75 R CA 1.324 57.288 56.100 -0.226 0.000 0.973 75 R CB -0.893 29.336 30.300 -0.118 0.000 0.869 75 R HN 0.223 nan 8.270 nan 0.000 0.440 76 A N 1.444 124.154 122.820 -0.183 0.000 1.883 76 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 76 A C 2.361 179.829 177.584 -0.194 0.000 1.186 76 A CA 1.803 53.746 52.037 -0.156 0.000 0.624 76 A CB -0.694 18.255 19.000 -0.085 0.000 0.822 76 A HN 0.391 nan 8.150 nan 0.000 0.444 77 A N -0.593 122.091 122.820 -0.227 0.000 2.070 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 77 A C 1.623 179.001 177.584 -0.343 0.000 1.159 77 A CA 1.405 53.296 52.037 -0.244 0.000 0.656 77 A CB -0.383 18.487 19.000 -0.217 0.000 0.800 77 A HN 0.583 nan 8.150 nan 0.000 0.453 78 N N -0.944 117.449 118.700 -0.510 0.000 2.238 78 N HA 0.182 4.922 4.740 -0.000 0.000 0.222 78 N C 0.824 176.111 175.510 -0.371 0.000 1.133 78 N CA 0.689 53.410 53.050 -0.549 0.000 0.854 78 N CB 0.615 38.493 38.487 -1.015 0.000 1.041 78 N HN 0.529 nan 8.380 nan 0.000 0.510 79 G N 1.704 110.336 108.800 -0.280 0.000 2.225 79 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 79 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 79 G C 0.030 174.816 174.900 -0.190 0.000 1.024 79 G CA 0.536 45.517 45.100 -0.198 0.000 0.784 79 G HN 0.303 nan 8.290 nan 0.000 0.507 80 K N 0.325 120.585 120.400 -0.232 0.000 2.106 80 K HA 0.589 4.909 4.320 -0.000 0.000 0.246 80 K C 1.117 177.611 176.600 -0.176 0.000 0.987 80 K CA -0.014 56.156 56.287 -0.195 0.000 0.904 80 K CB 1.026 33.398 32.500 -0.213 0.000 1.071 80 K HN 0.398 nan 8.250 nan 0.000 0.453 81 S N -0.098 115.508 115.700 -0.156 0.000 2.579 81 S HA 0.239 4.709 4.470 -0.000 0.000 0.275 81 S C 0.531 174.997 174.600 -0.222 0.000 1.345 81 S CA -0.669 57.440 58.200 -0.152 0.000 1.031 81 S CB 0.983 64.111 63.200 -0.119 0.000 0.892 81 S HN 0.698 nan 8.310 nan 0.000 0.529 82 G N 0.324 108.998 108.800 -0.209 0.000 2.606 82 G HA2 0.587 4.547 3.960 -0.000 0.000 0.262 82 G HA3 0.587 4.547 3.960 -0.000 0.000 0.262 82 G C -0.609 174.109 174.900 -0.304 0.000 1.394 82 G CA -1.319 43.588 45.100 -0.323 0.000 1.044 82 G HN 0.642 nan 8.290 nan 0.000 0.553 83 F N 0.078 119.999 119.950 -0.048 0.000 2.444 83 F HA 0.290 4.817 4.527 -0.000 0.000 0.331 83 F C 1.209 177.013 175.800 0.007 0.000 1.167 83 F CA -0.243 57.746 58.000 -0.018 0.000 1.262 83 F CB 0.907 39.908 39.000 0.002 0.000 1.196 83 F HN 0.170 nan 8.300 nan 0.000 0.583 84 K N 2.303 122.859 120.400 0.260 0.000 2.355 84 K HA 0.089 4.409 4.320 -0.000 0.000 0.270 84 K C -0.131 176.550 176.600 0.135 0.000 1.003 84 K CA 0.033 56.408 56.287 0.146 0.000 0.957 84 K CB 0.524 33.093 32.500 0.116 0.000 0.939 84 K HN 0.716 nan 8.250 nan 0.000 0.482 85 Q N 0.000 119.853 119.800 0.088 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 85 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481