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 3epv_1_B DATA FIRST_RESID 10 DATA SEQUENCE DLHEILHEAV PLDANEREIL ELKEDAFAQR RREIETRLRA ANGKLADAIA DATA SEQUENCE KNPAWSPEVE AATQEVERAA GDLQRATLVH VFEXRAGLKP EHRPAYDRVL DATA SEQUENCE IDALRRGSQ 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.327 176.300 0.045 0.000 2.045 10 D CA 0.000 54.037 54.000 0.061 0.000 0.868 10 D CB 0.000 40.817 40.800 0.029 0.000 0.688 11 L N 1.440 122.653 121.223 -0.016 0.000 2.012 11 L HA -0.035 4.303 4.340 -0.004 0.000 0.210 11 L C 2.082 178.960 176.870 0.013 0.000 1.073 11 L CA 2.241 57.044 54.840 -0.061 0.000 0.748 11 L CB -1.214 40.750 42.059 -0.159 0.000 0.891 11 L HN 0.333 nan 8.230 nan 0.000 0.431 12 H N 0.440 119.545 119.070 0.059 0.000 2.319 12 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 12 H C 2.194 177.665 175.328 0.238 0.000 1.092 12 H CA 1.871 58.001 56.048 0.137 0.000 1.302 12 H CB -0.229 29.673 29.762 0.232 0.000 1.373 12 H HN 0.556 nan 8.280 nan 0.000 0.497 13 E N 0.115 120.500 120.200 0.309 0.000 2.085 13 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 13 E C 2.401 179.102 176.600 0.168 0.000 0.994 13 E CA 0.885 57.413 56.400 0.215 0.000 0.801 13 E CB -0.113 29.664 29.700 0.129 0.000 0.743 13 E HN 0.421 nan 8.360 nan 0.000 0.453 14 I N 0.851 121.480 120.570 0.099 0.000 2.286 14 I HA -0.266 3.901 4.170 -0.004 0.000 0.248 14 I C 2.285 178.409 176.117 0.012 0.000 1.115 14 I CA 1.144 62.464 61.300 0.034 0.000 1.392 14 I CB -0.121 37.869 38.000 -0.018 0.000 1.065 14 I HN 0.125 nan 8.210 nan 0.000 0.418 15 L N -1.378 119.843 121.223 -0.004 0.000 2.202 15 L HA -0.054 4.284 4.340 -0.004 0.000 0.205 15 L C 1.872 178.715 176.870 -0.045 0.000 1.083 15 L CA 0.278 55.055 54.840 -0.105 0.000 0.790 15 L CB -0.555 41.363 42.059 -0.236 0.000 0.942 15 L HN 0.213 nan 8.230 nan 0.000 0.452 16 H N -0.182 118.927 119.070 0.065 0.000 1.452 16 H HA -0.356 4.198 4.556 -0.003 0.000 0.090 16 H C 2.009 177.356 175.328 0.030 0.000 1.278 16 H CA 2.164 58.242 56.048 0.049 0.000 1.901 16 H CB -1.163 28.637 29.762 0.062 0.000 2.257 16 H HN 0.194 nan 8.280 nan 0.000 0.961 17 E N 0.721 121.011 120.200 0.149 0.000 2.113 17 E HA -0.183 4.164 4.350 -0.004 0.000 0.210 17 E C 2.121 178.756 176.600 0.059 0.000 1.040 17 E CA 2.472 58.917 56.400 0.075 0.000 0.847 17 E CB -0.434 29.291 29.700 0.042 0.000 0.755 17 E HN 0.646 nan 8.360 nan 0.000 0.459 18 A N -1.165 121.682 122.820 0.045 0.000 2.027 18 A HA 0.297 4.615 4.320 -0.004 0.000 0.196 18 A C 0.466 178.053 177.584 0.004 0.000 1.573 18 A CA 0.270 52.312 52.037 0.008 0.000 1.097 18 A CB 1.039 20.021 19.000 -0.029 0.000 1.196 18 A HN 0.074 nan 8.150 nan 0.000 0.462 19 V N 2.442 122.372 119.914 0.027 0.000 2.769 19 V HA 0.574 4.692 4.120 -0.004 0.000 0.312 19 V C -2.641 173.451 176.094 -0.004 0.000 1.061 19 V CA -2.245 60.067 62.300 0.019 0.000 0.931 19 V CB 1.987 33.848 31.823 0.062 0.000 1.010 19 V HN 0.331 nan 8.190 nan 0.000 0.433 20 P HA 0.266 nan 4.420 nan 0.000 0.268 20 P C -1.332 175.903 177.300 -0.108 0.000 1.208 20 P CA 0.082 63.142 63.100 -0.066 0.000 0.777 20 P CB 0.535 32.182 31.700 -0.088 0.000 0.875 21 L N 1.748 122.920 121.223 -0.085 0.000 2.410 21 L HA 0.306 4.643 4.340 -0.004 0.000 0.270 21 L C 0.413 177.238 176.870 -0.076 0.000 0.983 21 L CA -1.125 53.663 54.840 -0.088 0.000 0.822 21 L CB 1.859 43.898 42.059 -0.033 0.000 1.285 21 L HN 0.397 nan 8.230 nan 0.000 0.409 22 D N 1.904 122.253 120.400 -0.083 0.000 2.360 22 D HA 0.213 4.851 4.640 -0.004 0.000 0.242 22 D C 1.034 177.328 176.300 -0.010 0.000 1.184 22 D CA 0.015 53.995 54.000 -0.033 0.000 0.930 22 D CB 1.270 42.069 40.800 -0.001 0.000 1.161 22 D HN 0.544 nan 8.370 nan 0.000 0.447 23 A N 1.384 124.203 122.820 -0.001 0.000 1.908 23 A HA -0.269 4.049 4.320 -0.004 0.000 0.218 23 A C 1.925 179.514 177.584 0.008 0.000 1.181 23 A CA 1.683 53.722 52.037 0.004 0.000 0.627 23 A CB -0.883 18.121 19.000 0.006 0.000 0.818 23 A HN 0.625 nan 8.150 nan 0.000 0.445 24 N N -0.192 118.514 118.700 0.012 0.000 2.142 24 N HA -0.091 4.647 4.740 -0.004 0.000 0.186 24 N C 1.679 177.196 175.510 0.011 0.000 1.023 24 N CA 1.541 54.599 53.050 0.013 0.000 0.852 24 N CB -0.368 38.129 38.487 0.017 0.000 0.998 24 N HN 0.662 nan 8.380 nan 0.000 0.424 25 E N 0.333 120.540 120.200 0.011 0.000 2.058 25 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 25 E C 2.024 178.623 176.600 -0.001 0.000 0.997 25 E CA 0.863 57.264 56.400 0.001 0.000 0.801 25 E CB -0.048 29.650 29.700 -0.004 0.000 0.746 25 E HN 0.282 nan 8.360 nan 0.000 0.450 26 R N 1.255 121.757 120.500 0.003 0.000 2.080 26 R HA -0.216 4.122 4.340 -0.004 0.000 0.236 26 R C 2.038 178.350 176.300 0.020 0.000 1.137 26 R CA 1.887 57.995 56.100 0.014 0.000 0.943 26 R CB -0.052 30.255 30.300 0.012 0.000 0.846 26 R HN 0.167 nan 8.270 nan 0.000 0.431 27 E N 0.029 120.239 120.200 0.016 0.000 2.086 27 E HA -0.237 4.111 4.350 -0.004 0.000 0.200 27 E C 1.962 178.575 176.600 0.021 0.000 1.012 27 E CA 1.584 57.995 56.400 0.018 0.000 0.812 27 E CB -0.103 29.605 29.700 0.014 0.000 0.743 27 E HN 0.357 nan 8.360 nan 0.000 0.453 28 I N 0.765 121.345 120.570 0.016 0.000 2.353 28 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 28 I C 2.304 178.436 176.117 0.026 0.000 1.119 28 I CA 1.052 62.362 61.300 0.017 0.000 1.417 28 I CB -0.902 37.101 38.000 0.005 0.000 1.078 28 I HN 0.189 nan 8.210 nan 0.000 0.421 29 L N 0.269 121.506 121.223 0.023 0.000 2.141 29 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 29 L C 2.417 179.340 176.870 0.088 0.000 1.094 29 L CA 1.216 56.080 54.840 0.040 0.000 0.763 29 L CB -0.490 41.582 42.059 0.022 0.000 0.908 29 L HN 0.315 nan 8.230 nan 0.000 0.437 30 E N 0.179 120.421 120.200 0.071 0.000 2.110 30 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 30 E C 2.347 178.988 176.600 0.069 0.000 0.988 30 E CA 0.922 57.364 56.400 0.070 0.000 0.804 30 E CB -0.028 29.699 29.700 0.045 0.000 0.745 30 E HN 0.490 nan 8.360 nan 0.000 0.458 31 L N 0.752 122.010 121.223 0.059 0.000 2.056 31 L HA -0.190 4.148 4.340 -0.004 0.000 0.207 31 L C 2.359 179.277 176.870 0.081 0.000 1.078 31 L CA 1.263 56.136 54.840 0.055 0.000 0.749 31 L CB -0.267 41.817 42.059 0.042 0.000 0.901 31 L HN 0.022 nan 8.230 nan 0.000 0.433 32 K N -0.312 120.150 120.400 0.104 0.000 2.097 32 K HA -0.205 4.112 4.320 -0.004 0.000 0.205 32 K C 2.030 178.767 176.600 0.229 0.000 1.050 32 K CA 1.083 57.468 56.287 0.162 0.000 0.938 32 K CB -0.020 32.574 32.500 0.156 0.000 0.718 32 K HN 0.066 nan 8.250 nan 0.000 0.442 33 E N 1.607 121.936 120.200 0.216 0.000 2.058 33 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 33 E C 1.532 178.191 176.600 0.099 0.000 0.997 33 E CA 1.773 58.285 56.400 0.185 0.000 0.801 33 E CB -0.276 29.528 29.700 0.173 0.000 0.746 33 E HN 0.231 nan 8.360 nan 0.000 0.450 34 D N -0.681 119.761 120.400 0.069 0.000 2.133 34 D HA -0.205 4.432 4.640 -0.004 0.000 0.195 34 D C 1.754 178.069 176.300 0.025 0.000 0.997 34 D CA 1.983 56.002 54.000 0.032 0.000 0.840 34 D CB -0.285 40.531 40.800 0.027 0.000 0.947 34 D HN 0.265 nan 8.370 nan 0.000 0.452 35 A N -0.631 122.225 122.820 0.061 0.000 1.898 35 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 35 A C 2.119 179.743 177.584 0.067 0.000 1.181 35 A CA 1.182 53.258 52.037 0.064 0.000 0.620 35 A CB -1.080 17.980 19.000 0.100 0.000 0.819 35 A HN 0.428 nan 8.150 nan 0.000 0.442 36 F N 1.278 121.150 119.950 -0.131 0.000 2.146 36 F HA -0.010 4.515 4.527 -0.003 0.000 0.298 36 F C 2.473 178.177 175.800 -0.160 0.000 1.096 36 F CA 0.782 58.627 58.000 -0.258 0.000 1.275 36 F CB -0.789 37.751 39.000 -0.767 0.000 1.008 36 F HN 0.245 nan 8.300 nan 0.000 0.480 37 A N 0.364 123.036 122.820 -0.247 0.000 1.917 37 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 37 A C 2.139 179.584 177.584 -0.232 0.000 1.182 37 A CA 1.855 53.720 52.037 -0.287 0.000 0.633 37 A CB -0.747 18.177 19.000 -0.125 0.000 0.819 37 A HN 0.508 nan 8.150 nan 0.000 0.448 38 Q N -0.766 118.953 119.800 -0.136 0.000 2.046 38 Q HA -0.170 4.168 4.340 -0.004 0.000 0.200 38 Q C 2.199 178.134 176.000 -0.108 0.000 0.975 38 Q CA 1.808 57.554 55.803 -0.094 0.000 0.836 38 Q CB -0.583 28.128 28.738 -0.044 0.000 0.896 38 Q HN 0.651 nan 8.270 nan 0.000 0.428 39 R N 1.360 121.793 120.500 -0.110 0.000 2.083 39 R HA -0.102 4.236 4.340 -0.004 0.000 0.237 39 R C 2.194 178.401 176.300 -0.155 0.000 1.137 39 R CA 1.909 57.958 56.100 -0.086 0.000 0.951 39 R CB -0.462 29.837 30.300 -0.002 0.000 0.851 39 R HN 0.193 nan 8.270 nan 0.000 0.434 40 R N -0.036 120.259 120.500 -0.342 0.000 2.103 40 R HA -0.149 4.189 4.340 -0.004 0.000 0.242 40 R C 2.437 178.628 176.300 -0.183 0.000 1.142 40 R CA 2.002 57.901 56.100 -0.335 0.000 0.960 40 R CB -0.306 29.649 30.300 -0.576 0.000 0.858 40 R HN 0.238 nan 8.270 nan 0.000 0.439 41 R N 0.838 121.237 120.500 -0.168 0.000 2.081 41 R HA -0.182 4.155 4.340 -0.004 0.000 0.235 41 R C 2.160 178.419 176.300 -0.069 0.000 1.131 41 R CA 2.096 58.134 56.100 -0.102 0.000 0.960 41 R CB -0.220 30.025 30.300 -0.091 0.000 0.856 41 R HN 0.533 nan 8.270 nan 0.000 0.436 42 E N 0.154 120.316 120.200 -0.064 0.000 2.077 42 E HA -0.209 4.139 4.350 -0.004 0.000 0.193 42 E C 2.020 178.600 176.600 -0.032 0.000 0.989 42 E CA 1.478 57.854 56.400 -0.040 0.000 0.800 42 E CB -0.441 29.242 29.700 -0.029 0.000 0.746 42 E HN 0.432 nan 8.360 nan 0.000 0.452 43 I N 1.364 121.912 120.570 -0.037 0.000 2.286 43 I HA -0.195 3.973 4.170 -0.004 0.000 0.245 43 I C 2.412 178.515 176.117 -0.023 0.000 1.104 43 I CA 1.299 62.586 61.300 -0.021 0.000 1.397 43 I CB -0.262 37.730 38.000 -0.014 0.000 1.072 43 I HN 0.107 nan 8.210 nan 0.000 0.417 44 E N 0.460 120.638 120.200 -0.037 0.000 2.097 44 E HA -0.231 4.117 4.350 -0.004 0.000 0.196 44 E C 2.103 178.687 176.600 -0.027 0.000 1.000 44 E CA 2.131 58.512 56.400 -0.033 0.000 0.804 44 E CB -0.196 29.478 29.700 -0.044 0.000 0.740 44 E HN 0.469 nan 8.360 nan 0.000 0.454 45 T N 0.572 115.108 114.554 -0.029 0.000 2.652 45 T HA -0.193 4.155 4.350 -0.004 0.000 0.267 45 T C 1.806 176.494 174.700 -0.019 0.000 1.039 45 T CA 1.243 63.328 62.100 -0.024 0.000 1.153 45 T CB -0.203 68.651 68.868 -0.024 0.000 0.863 45 T HN 0.137 nan 8.240 nan 0.000 0.428 46 R N 0.129 120.619 120.500 -0.016 0.000 2.091 46 R HA -0.050 4.288 4.340 -0.004 0.000 0.238 46 R C 2.436 178.728 176.300 -0.012 0.000 1.136 46 R CA 1.101 57.193 56.100 -0.012 0.000 0.959 46 R CB -0.591 29.704 30.300 -0.008 0.000 0.856 46 R HN 0.254 nan 8.270 nan 0.000 0.437 47 L N 1.197 122.413 121.223 -0.012 0.000 2.027 47 L HA -0.150 4.188 4.340 -0.004 0.000 0.206 47 L C 2.109 178.970 176.870 -0.015 0.000 1.074 47 L CA 1.698 56.532 54.840 -0.010 0.000 0.745 47 L CB -0.343 41.712 42.059 -0.007 0.000 0.898 47 L HN -0.026 nan 8.230 nan 0.000 0.433 48 R N -0.383 120.107 120.500 -0.017 0.000 2.083 48 R HA -0.152 4.185 4.340 -0.004 0.000 0.237 48 R C 2.278 178.566 176.300 -0.020 0.000 1.137 48 R CA 1.478 57.567 56.100 -0.018 0.000 0.951 48 R CB -0.782 29.507 30.300 -0.019 0.000 0.851 48 R HN 0.550 nan 8.270 nan 0.000 0.434 49 A N 1.224 124.032 122.820 -0.020 0.000 1.877 49 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 49 A C 2.396 179.965 177.584 -0.026 0.000 1.186 49 A CA 1.743 53.767 52.037 -0.021 0.000 0.620 49 A CB -0.761 18.228 19.000 -0.019 0.000 0.822 49 A HN 0.416 nan 8.150 nan 0.000 0.443 50 A N 0.162 122.967 122.820 -0.026 0.000 1.883 50 A HA -0.249 4.068 4.320 -0.004 0.000 0.217 50 A C 1.927 179.486 177.584 -0.042 0.000 1.186 50 A CA 1.864 53.881 52.037 -0.034 0.000 0.624 50 A CB -0.952 18.032 19.000 -0.027 0.000 0.822 50 A HN 0.724 nan 8.150 nan 0.000 0.444 51 N N -0.569 118.110 118.700 -0.034 0.000 2.104 51 N HA -0.112 4.625 4.740 -0.004 0.000 0.190 51 N C 1.871 177.359 175.510 -0.038 0.000 1.024 51 N CA 0.946 53.975 53.050 -0.035 0.000 0.853 51 N CB -0.320 38.152 38.487 -0.024 0.000 1.008 51 N HN 0.503 nan 8.380 nan 0.000 0.424 52 G N 1.382 110.162 108.800 -0.033 0.000 2.446 52 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 52 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 52 G C 1.441 176.317 174.900 -0.040 0.000 1.168 52 G CA 0.804 45.885 45.100 -0.032 0.000 0.771 52 G HN 0.257 nan 8.290 nan 0.000 0.551 53 K N -0.167 120.206 120.400 -0.045 0.000 2.057 53 K HA 0.096 4.414 4.320 -0.004 0.000 0.207 53 K C 2.529 179.085 176.600 -0.074 0.000 1.049 53 K CA 0.662 56.916 56.287 -0.055 0.000 0.931 53 K CB -0.287 32.179 32.500 -0.055 0.000 0.714 53 K HN 0.252 nan 8.250 nan 0.000 0.440 54 L N 0.550 121.722 121.223 -0.086 0.000 2.012 54 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 54 L C 2.608 179.427 176.870 -0.085 0.000 1.073 54 L CA 1.283 56.057 54.840 -0.111 0.000 0.748 54 L CB -0.618 41.373 42.059 -0.113 0.000 0.891 54 L HN 0.233 nan 8.230 nan 0.000 0.431 55 A N -0.254 122.530 122.820 -0.060 0.000 1.908 55 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 55 A C 1.934 179.492 177.584 -0.043 0.000 1.181 55 A CA 2.082 54.092 52.037 -0.045 0.000 0.627 55 A CB -0.534 18.446 19.000 -0.034 0.000 0.818 55 A HN 0.366 nan 8.150 nan 0.000 0.445 56 D N -0.031 120.343 120.400 -0.044 0.000 2.084 56 D HA -0.041 4.597 4.640 -0.004 0.000 0.194 56 D C 2.324 178.598 176.300 -0.042 0.000 0.990 56 D CA 1.641 55.618 54.000 -0.038 0.000 0.826 56 D CB -0.545 40.233 40.800 -0.036 0.000 0.971 56 D HN 0.395 nan 8.370 nan 0.000 0.453 57 A N 0.683 123.469 122.820 -0.057 0.000 1.883 57 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 57 A C 2.407 179.955 177.584 -0.060 0.000 1.186 57 A CA 1.142 53.140 52.037 -0.066 0.000 0.624 57 A CB -0.796 18.145 19.000 -0.099 0.000 0.822 57 A HN 0.212 nan 8.150 nan 0.000 0.444 58 I N -0.314 120.217 120.570 -0.065 0.000 2.315 58 I HA -0.221 3.947 4.170 -0.004 0.000 0.248 58 I C 2.902 179.001 176.117 -0.030 0.000 1.117 58 I CA 0.921 62.190 61.300 -0.051 0.000 1.404 58 I CB -0.273 37.695 38.000 -0.053 0.000 1.071 58 I HN 0.339 nan 8.210 nan 0.000 0.419 59 A N 0.700 123.503 122.820 -0.029 0.000 1.972 59 A HA -0.264 4.053 4.320 -0.004 0.000 0.219 59 A C 2.342 179.916 177.584 -0.017 0.000 1.169 59 A CA 2.027 54.053 52.037 -0.019 0.000 0.635 59 A CB -0.446 18.542 19.000 -0.019 0.000 0.810 59 A HN 0.386 nan 8.150 nan 0.000 0.446 60 K N -1.310 119.078 120.400 -0.020 0.000 2.076 60 K HA -0.069 4.249 4.320 -0.004 0.000 0.204 60 K C -0.020 176.573 176.600 -0.012 0.000 1.051 60 K CA 1.221 57.498 56.287 -0.016 0.000 0.949 60 K CB 0.103 32.591 32.500 -0.019 0.000 0.726 60 K HN 0.444 nan 8.250 nan 0.000 0.443 61 N N -0.029 118.663 118.700 -0.014 0.000 2.655 61 N HA 0.152 4.890 4.740 -0.004 0.000 0.277 61 N C -2.978 172.528 175.510 -0.007 0.000 1.177 61 N CA -1.663 51.384 53.050 -0.006 0.000 0.882 61 N CB 1.883 40.367 38.487 -0.005 0.000 1.481 61 N HN -0.136 nan 8.380 nan 0.000 0.547 62 P HA 0.350 nan 4.420 nan 0.000 0.225 62 P C -1.082 176.237 177.300 0.032 0.000 1.813 62 P CA -0.006 63.100 63.100 0.008 0.000 1.013 62 P CB -0.107 31.599 31.700 0.011 0.000 1.961 63 A N 1.354 124.195 122.820 0.035 0.000 2.609 63 A HA 0.424 4.742 4.320 -0.004 0.000 0.291 63 A C -1.470 176.174 177.584 0.100 0.000 1.096 63 A CA -0.720 51.370 52.037 0.089 0.000 0.684 63 A CB 0.849 19.898 19.000 0.081 0.000 1.282 63 A HN 0.244 nan 8.150 nan 0.000 0.412 64 W N 3.754 125.055 121.300 0.001 0.000 2.429 64 W HA 0.375 5.033 4.660 -0.004 0.000 0.431 64 W C 0.190 176.710 176.519 0.001 0.000 1.038 64 W CA 0.458 57.804 57.345 0.001 0.000 1.635 64 W CB 0.338 29.798 29.460 0.001 0.000 1.721 64 W HN 0.766 nan 8.180 nan 0.000 0.366 65 S N 4.234 119.946 115.700 0.020 0.000 2.730 65 S HA 0.452 4.920 4.470 -0.004 0.000 0.284 65 S C -1.671 172.934 174.600 0.009 0.000 1.153 65 S CA -1.298 56.920 58.200 0.029 0.000 0.995 65 S CB 1.726 64.908 63.200 -0.029 0.000 1.058 65 S HN 0.128 nan 8.310 nan 0.000 0.552 66 P HA -0.120 nan 4.420 nan 0.000 0.216 66 P C 0.898 178.181 177.300 -0.029 0.000 1.150 66 P CA 1.346 64.460 63.100 0.024 0.000 0.843 66 P CB 0.003 31.716 31.700 0.023 0.000 0.787 67 E N -0.983 119.180 120.200 -0.061 0.000 2.072 67 E HA -0.097 4.251 4.350 -0.004 0.000 0.191 67 E C 2.028 178.529 176.600 -0.164 0.000 0.985 67 E CA 0.787 57.133 56.400 -0.090 0.000 0.801 67 E CB -1.234 28.421 29.700 -0.076 0.000 0.750 67 E HN 0.022 nan 8.360 nan 0.000 0.452 68 V N 1.002 120.749 119.914 -0.278 0.000 2.343 68 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 68 V C 2.317 178.086 176.094 -0.542 0.000 1.051 68 V CA 1.921 63.912 62.300 -0.516 0.000 1.036 68 V CB -0.415 30.922 31.823 -0.809 0.000 0.654 68 V HN 0.216 nan 8.190 nan 0.000 0.451 69 E N 1.023 121.013 120.200 -0.349 0.000 2.058 69 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 69 E C 2.127 178.727 176.600 -0.001 0.000 0.997 69 E CA 1.949 58.356 56.400 0.012 0.000 0.801 69 E CB -0.561 29.276 29.700 0.227 0.000 0.746 69 E HN 0.491 nan 8.360 nan 0.000 0.450 70 A N 0.673 123.473 122.820 -0.034 0.000 1.898 70 A HA 0.031 4.349 4.320 -0.004 0.000 0.216 70 A C 2.443 180.007 177.584 -0.034 0.000 1.181 70 A CA 2.102 54.130 52.037 -0.015 0.000 0.620 70 A CB -1.007 17.983 19.000 -0.018 0.000 0.819 70 A HN 0.385 nan 8.150 nan 0.000 0.442 71 A N -0.958 121.815 122.820 -0.080 0.000 1.898 71 A HA -0.064 4.254 4.320 -0.004 0.000 0.216 71 A C 2.280 179.822 177.584 -0.069 0.000 1.181 71 A CA 2.222 54.211 52.037 -0.080 0.000 0.620 71 A CB -1.279 17.653 19.000 -0.113 0.000 0.819 71 A HN 0.420 nan 8.150 nan 0.000 0.442 72 T N 0.159 114.655 114.554 -0.096 0.000 2.720 72 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 72 T C 2.037 176.761 174.700 0.041 0.000 1.037 72 T CA 1.804 63.890 62.100 -0.024 0.000 1.144 72 T CB -0.289 68.594 68.868 0.026 0.000 0.864 72 T HN 0.613 nan 8.240 nan 0.000 0.444 73 Q N 0.431 120.259 119.800 0.047 0.000 2.124 73 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 73 Q C 2.412 178.429 176.000 0.028 0.000 0.977 73 Q CA 1.247 57.080 55.803 0.051 0.000 0.850 73 Q CB -0.122 28.645 28.738 0.049 0.000 0.901 73 Q HN 0.649 nan 8.270 nan 0.000 0.429 74 E N -0.176 120.030 120.200 0.011 0.000 2.077 74 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 74 E C 2.105 178.709 176.600 0.007 0.000 0.989 74 E CA 1.254 57.656 56.400 0.005 0.000 0.800 74 E CB 0.050 29.746 29.700 -0.007 0.000 0.746 74 E HN 0.113 nan 8.360 nan 0.000 0.452 75 V N 1.667 121.584 119.914 0.005 0.000 2.295 75 V HA -0.276 3.842 4.120 -0.004 0.000 0.246 75 V C 2.042 178.150 176.094 0.023 0.000 1.049 75 V CA 1.983 64.288 62.300 0.009 0.000 1.024 75 V CB -0.511 31.316 31.823 0.006 0.000 0.648 75 V HN 0.247 nan 8.190 nan 0.000 0.447 76 E N -0.136 120.085 120.200 0.034 0.000 2.085 76 E HA -0.293 4.055 4.350 -0.004 0.000 0.194 76 E C 2.406 179.025 176.600 0.033 0.000 0.994 76 E CA 1.487 57.911 56.400 0.040 0.000 0.801 76 E CB -0.214 29.517 29.700 0.051 0.000 0.743 76 E HN 0.316 nan 8.360 nan 0.000 0.453 77 R N 1.114 121.631 120.500 0.029 0.000 2.090 77 R HA -0.015 4.323 4.340 -0.004 0.000 0.228 77 R C 1.919 178.234 176.300 0.025 0.000 1.110 77 R CA 1.597 57.712 56.100 0.026 0.000 0.973 77 R CB -0.669 29.644 30.300 0.022 0.000 0.869 77 R HN 0.140 nan 8.270 nan 0.000 0.440 78 A N 0.250 123.083 122.820 0.021 0.000 1.930 78 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 78 A C 2.341 179.941 177.584 0.026 0.000 1.175 78 A CA 1.545 53.593 52.037 0.019 0.000 0.627 78 A CB -0.928 18.078 19.000 0.010 0.000 0.815 78 A HN 0.450 nan 8.150 nan 0.000 0.443 79 A N -0.406 122.430 122.820 0.027 0.000 1.902 79 A HA 0.137 4.455 4.320 -0.004 0.000 0.217 79 A C 2.369 179.975 177.584 0.036 0.000 1.181 79 A CA 1.891 53.947 52.037 0.031 0.000 0.623 79 A CB -1.278 17.740 19.000 0.030 0.000 0.818 79 A HN 0.667 nan 8.150 nan 0.000 0.443 80 G N -0.264 108.557 108.800 0.035 0.000 2.404 80 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.215 80 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.215 80 G C 1.125 176.053 174.900 0.046 0.000 1.174 80 G CA 1.146 46.269 45.100 0.038 0.000 0.780 80 G HN 0.428 nan 8.290 nan 0.000 0.537 81 D N 0.569 120.996 120.400 0.045 0.000 2.123 81 D HA -0.091 4.546 4.640 -0.004 0.000 0.196 81 D C 2.610 178.955 176.300 0.075 0.000 0.992 81 D CA 0.419 54.451 54.000 0.054 0.000 0.833 81 D CB -0.303 40.522 40.800 0.042 0.000 0.954 81 D HN 0.235 nan 8.370 nan 0.000 0.455 82 L N 0.456 121.721 121.223 0.069 0.000 2.042 82 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 82 L C 2.470 179.413 176.870 0.121 0.000 1.076 82 L CA 1.161 56.058 54.840 0.095 0.000 0.749 82 L CB -0.372 41.729 42.059 0.071 0.000 0.893 82 L HN 0.093 nan 8.230 nan 0.000 0.432 83 Q N -0.468 119.383 119.800 0.085 0.000 2.083 83 Q HA -0.187 4.151 4.340 -0.004 0.000 0.198 83 Q C 2.190 178.241 176.000 0.085 0.000 0.969 83 Q CA 1.212 57.058 55.803 0.071 0.000 0.838 83 Q CB -0.278 28.489 28.738 0.048 0.000 0.900 83 Q HN 0.410 nan 8.270 nan 0.000 0.436 84 R N 0.544 121.095 120.500 0.085 0.000 2.080 84 R HA -0.160 4.178 4.340 -0.004 0.000 0.236 84 R C 2.194 178.577 176.300 0.139 0.000 1.137 84 R CA 1.647 57.802 56.100 0.091 0.000 0.943 84 R CB -0.312 30.033 30.300 0.074 0.000 0.846 84 R HN 0.235 nan 8.270 nan 0.000 0.431 85 A N -0.243 122.686 122.820 0.182 0.000 1.883 85 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 85 A C 2.228 180.042 177.584 0.382 0.000 1.186 85 A CA 2.207 54.422 52.037 0.297 0.000 0.624 85 A CB -1.112 18.089 19.000 0.335 0.000 0.822 85 A HN 0.509 nan 8.150 nan 0.000 0.444 86 T N 0.434 115.192 114.554 0.341 0.000 2.684 86 T HA -0.147 4.201 4.350 -0.004 0.000 0.267 86 T C 1.834 176.569 174.700 0.059 0.000 1.036 86 T CA 1.647 63.848 62.100 0.168 0.000 1.148 86 T CB -0.427 68.399 68.868 -0.070 0.000 0.863 86 T HN 0.369 nan 8.240 nan 0.000 0.436 87 L N 0.522 121.799 121.223 0.090 0.000 2.017 87 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 87 L C 2.710 179.745 176.870 0.275 0.000 1.073 87 L CA 0.930 55.861 54.840 0.151 0.000 0.745 87 L CB -0.675 41.464 42.059 0.133 0.000 0.894 87 L HN 0.134 nan 8.230 nan 0.000 0.432 88 V N -0.588 119.460 119.914 0.223 0.000 2.287 88 V HA -0.365 3.753 4.120 -0.004 0.000 0.248 88 V C 2.498 178.744 176.094 0.253 0.000 1.053 88 V CA 2.271 64.700 62.300 0.216 0.000 1.027 88 V CB -0.775 31.145 31.823 0.160 0.000 0.646 88 V HN 0.519 nan 8.190 nan 0.000 0.447 89 H N 0.757 119.888 119.070 0.102 0.000 2.352 89 H HA -0.148 4.406 4.556 -0.004 0.000 0.299 89 H C 2.134 177.478 175.328 0.026 0.000 1.097 89 H CA 2.210 58.232 56.048 -0.042 0.000 1.311 89 H CB -0.398 29.045 29.762 -0.531 0.000 1.377 89 H HN 0.321 nan 8.280 nan 0.000 0.504 90 V N -1.675 118.272 119.914 0.054 0.000 2.490 90 V HA -0.202 3.916 4.120 -0.004 0.000 0.250 90 V C 2.118 178.161 176.094 -0.086 0.000 1.061 90 V CA 1.907 64.186 62.300 -0.035 0.000 1.064 90 V CB -1.254 30.558 31.823 -0.017 0.000 0.670 90 V HN 0.268 nan 8.190 nan 0.000 0.461 91 F N 0.805 120.747 119.950 -0.014 0.000 2.163 91 F HA 0.121 4.645 4.527 -0.006 0.000 0.297 91 F C 1.910 177.651 175.800 -0.098 0.000 1.094 91 F CA 1.156 59.140 58.000 -0.027 0.000 1.290 91 F CB -0.268 38.732 39.000 0.001 0.000 1.017 91 F HN 0.212 nan 8.300 nan 0.000 0.483 95 A N 0.581 123.293 122.820 -0.180 0.000 2.067 95 A HA 0.125 4.442 4.320 -0.004 0.000 0.219 95 A C 1.842 179.369 177.584 -0.095 0.000 1.158 95 A CA 1.558 53.542 52.037 -0.089 0.000 0.661 95 A CB -0.558 18.424 19.000 -0.030 0.000 0.801 95 A HN 0.489 nan 8.150 nan 0.000 0.452 96 G N -0.832 107.890 108.800 -0.131 0.000 2.650 96 G HA2 0.270 4.228 3.960 -0.004 0.000 0.214 96 G HA3 0.270 4.228 3.960 -0.004 0.000 0.214 96 G C 0.541 175.389 174.900 -0.086 0.000 1.136 96 G CA -0.071 44.972 45.100 -0.095 0.000 0.789 96 G HN 0.404 nan 8.290 nan 0.000 0.536 97 L N 0.771 121.919 121.223 -0.125 0.000 2.334 97 L HA 0.320 4.657 4.340 -0.004 0.000 0.277 97 L C 0.165 177.021 176.870 -0.023 0.000 1.075 97 L CA -0.850 53.948 54.840 -0.069 0.000 0.804 97 L CB 1.377 43.361 42.059 -0.125 0.000 1.174 97 L HN 0.002 nan 8.230 nan 0.000 0.438 98 K N 3.021 123.449 120.400 0.047 0.000 2.469 98 K HA 0.001 4.319 4.320 -0.004 0.000 0.274 98 K C -1.633 174.902 176.600 -0.108 0.000 0.983 98 K CA -1.109 55.149 56.287 -0.047 0.000 0.974 98 K CB 0.129 32.561 32.500 -0.114 0.000 0.913 98 K HN 0.290 nan 8.250 nan 0.000 0.493 99 P HA -0.317 nan 4.420 nan 0.000 0.220 99 P C 0.980 178.207 177.300 -0.121 0.000 1.155 99 P CA 1.556 64.600 63.100 -0.095 0.000 0.880 99 P CB 0.078 31.730 31.700 -0.080 0.000 0.790 100 E N -0.952 119.108 120.200 -0.234 0.000 2.338 100 E HA -0.213 4.134 4.350 -0.004 0.000 0.197 100 E C 1.092 177.586 176.600 -0.176 0.000 1.007 100 E CA 1.473 57.723 56.400 -0.251 0.000 0.849 100 E CB -1.150 28.355 29.700 -0.324 0.000 0.774 100 E HN 0.517 nan 8.360 nan 0.000 0.506 101 H N -0.294 118.766 119.070 -0.018 0.000 2.622 101 H HA 0.305 4.858 4.556 -0.005 0.000 0.269 101 H C 1.885 177.210 175.328 -0.005 0.000 0.977 101 H CA -0.250 55.791 56.048 -0.012 0.000 1.179 101 H CB 0.516 30.265 29.762 -0.022 0.000 1.458 101 H HN 0.014 nan 8.280 nan 0.000 0.531 102 R N 0.742 121.280 120.500 0.064 0.000 2.073 102 R HA -0.074 4.264 4.340 -0.004 0.000 0.234 102 R C -0.726 175.624 176.300 0.083 0.000 1.134 102 R CA 1.303 57.426 56.100 0.038 0.000 0.952 102 R CB -1.126 29.165 30.300 -0.015 0.000 0.850 102 R HN 0.266 nan 8.270 nan 0.000 0.433 103 P HA -0.205 nan 4.420 nan 0.000 0.217 103 P C 0.845 178.180 177.300 0.058 0.000 1.151 103 P CA 1.952 65.082 63.100 0.050 0.000 0.849 103 P CB 0.017 31.735 31.700 0.031 0.000 0.787 104 A N -1.973 120.893 122.820 0.078 0.000 1.929 104 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 104 A C 2.249 179.872 177.584 0.064 0.000 1.176 104 A CA 1.204 53.278 52.037 0.061 0.000 0.628 104 A CB -1.763 17.278 19.000 0.069 0.000 0.816 104 A HN 0.164 nan 8.150 nan 0.000 0.444 105 Y N 1.207 121.483 120.300 -0.039 0.000 2.114 105 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 105 Y C 1.895 177.740 175.900 -0.091 0.000 1.143 105 Y CA 2.120 60.177 58.100 -0.073 0.000 1.135 105 Y CB -0.175 38.233 38.460 -0.086 0.000 0.980 105 Y HN 0.336 nan 8.280 nan 0.000 0.499 106 D N -0.046 120.416 120.400 0.104 0.000 2.149 106 D HA -0.206 4.431 4.640 -0.004 0.000 0.198 106 D C 2.241 178.489 176.300 -0.088 0.000 0.990 106 D CA 1.434 55.425 54.000 -0.016 0.000 0.839 106 D CB -0.387 40.429 40.800 0.027 0.000 0.948 106 D HN 0.347 nan 8.370 nan 0.000 0.460 107 R N 0.403 120.869 120.500 -0.057 0.000 2.073 107 R HA -0.108 4.230 4.340 -0.004 0.000 0.234 107 R C 2.177 178.416 176.300 -0.103 0.000 1.134 107 R CA 0.952 57.016 56.100 -0.061 0.000 0.952 107 R CB -0.219 30.061 30.300 -0.033 0.000 0.850 107 R HN 0.022 nan 8.270 nan 0.000 0.433 108 V N 1.150 120.973 119.914 -0.150 0.000 2.343 108 V HA -0.236 3.882 4.120 -0.004 0.000 0.247 108 V C 2.215 178.172 176.094 -0.229 0.000 1.051 108 V CA 1.565 63.755 62.300 -0.184 0.000 1.036 108 V CB -0.520 31.174 31.823 -0.215 0.000 0.654 108 V HN 0.351 nan 8.190 nan 0.000 0.451 109 L N 0.163 121.185 121.223 -0.335 0.000 1.994 109 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 109 L C 2.186 178.945 176.870 -0.184 0.000 1.071 109 L CA 1.925 56.573 54.840 -0.321 0.000 0.745 109 L CB -0.634 41.168 42.059 -0.428 0.000 0.892 109 L HN 0.231 nan 8.230 nan 0.000 0.431 110 I N -0.092 120.393 120.570 -0.141 0.000 2.151 110 I HA -0.333 3.835 4.170 -0.004 0.000 0.243 110 I C 2.109 178.184 176.117 -0.070 0.000 1.080 110 I CA 1.655 62.906 61.300 -0.082 0.000 1.339 110 I CB -0.630 37.337 38.000 -0.055 0.000 1.039 110 I HN 0.303 nan 8.210 nan 0.000 0.409 111 D N 0.957 121.312 120.400 -0.075 0.000 2.117 111 D HA -0.145 4.492 4.640 -0.004 0.000 0.197 111 D C 2.269 178.532 176.300 -0.061 0.000 0.987 111 D CA 1.547 55.511 54.000 -0.059 0.000 0.829 111 D CB -0.349 40.417 40.800 -0.057 0.000 0.961 111 D HN 0.367 nan 8.370 nan 0.000 0.460 112 A N 0.919 123.690 122.820 -0.082 0.000 1.873 112 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 112 A C 2.400 179.948 177.584 -0.059 0.000 1.193 112 A CA 1.300 53.292 52.037 -0.075 0.000 0.629 112 A CB -0.998 17.939 19.000 -0.104 0.000 0.826 112 A HN 0.233 nan 8.150 nan 0.000 0.447 113 L N -1.411 119.774 121.223 -0.064 0.000 2.083 113 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 113 L C 2.762 179.615 176.870 -0.029 0.000 1.083 113 L CA 1.730 56.544 54.840 -0.043 0.000 0.752 113 L CB -0.388 41.648 42.059 -0.038 0.000 0.899 113 L HN 0.418 nan 8.230 nan 0.000 0.433 114 R N -0.026 120.456 120.500 -0.030 0.000 2.073 114 R HA -0.095 4.243 4.340 -0.004 0.000 0.229 114 R C 2.391 178.679 176.300 -0.019 0.000 1.120 114 R CA 1.090 57.177 56.100 -0.021 0.000 0.967 114 R CB -0.100 30.187 30.300 -0.021 0.000 0.862 114 R HN 0.043 nan 8.270 nan 0.000 0.436 115 R N -0.209 120.277 120.500 -0.023 0.000 2.081 115 R HA 0.048 4.386 4.340 -0.004 0.000 0.235 115 R C 2.201 178.492 176.300 -0.015 0.000 1.131 115 R CA 1.532 57.621 56.100 -0.019 0.000 0.960 115 R CB -1.511 28.776 30.300 -0.022 0.000 0.856 115 R HN 0.477 nan 8.270 nan 0.000 0.436 116 G N 0.288 109.077 108.800 -0.019 0.000 2.501 116 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.220 116 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.220 116 G C 1.244 176.139 174.900 -0.009 0.000 1.114 116 G CA 1.111 46.202 45.100 -0.015 0.000 0.757 116 G HN 0.487 nan 8.290 nan 0.000 0.559 117 S N -1.090 114.605 115.700 -0.009 0.000 2.575 117 S HA 0.251 4.718 4.470 -0.004 0.000 0.215 117 S C 0.907 175.504 174.600 -0.004 0.000 0.966 117 S CA -0.278 57.919 58.200 -0.005 0.000 0.911 117 S CB 0.146 63.343 63.200 -0.004 0.000 0.780 117 S HN 0.519 nan 8.310 nan 0.000 0.514 118 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 118 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 118 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 118 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481