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 3dd9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDAXXXXX XXXXXXXXXG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 R N 2.209 122.611 120.500 -0.163 0.000 2.265 2 R HA 0.669 5.008 4.340 -0.001 0.000 0.319 2 R C -0.985 175.272 176.300 -0.072 0.000 1.006 2 R CA -0.365 55.674 56.100 -0.103 0.000 0.880 2 R CB 0.132 30.380 30.300 -0.085 0.000 1.077 2 R HN 0.802 nan 8.270 nan 0.000 0.454 3 H N 1.274 120.440 119.070 0.160 0.000 2.495 3 H HA 0.435 4.991 4.556 -0.001 0.000 0.350 3 H C 0.496 175.915 175.328 0.151 0.000 1.202 3 H CA -0.487 55.687 56.048 0.209 0.000 1.322 3 H CB 1.319 31.150 29.762 0.114 0.000 1.544 3 H HN 0.562 nan 8.280 nan 0.000 0.565 4 I N 0.988 121.742 120.570 0.306 0.000 2.823 4 I HA 0.024 4.193 4.170 -0.001 0.000 0.290 4 I C 0.832 177.022 176.117 0.123 0.000 1.091 4 I CA -0.203 61.200 61.300 0.173 0.000 1.365 4 I CB 0.781 38.865 38.000 0.139 0.000 1.427 4 I HN 0.457 nan 8.210 nan 0.000 0.583 5 S N 3.177 118.925 115.700 0.079 0.000 2.593 5 S HA 0.428 4.897 4.470 -0.001 0.000 0.297 5 S C -2.060 172.562 174.600 0.036 0.000 1.112 5 S CA -1.446 56.784 58.200 0.051 0.000 1.043 5 S CB 1.793 65.019 63.200 0.044 0.000 1.054 5 S HN 0.342 nan 8.310 nan 0.000 0.516 6 P HA -0.181 nan 4.420 nan 0.000 0.218 6 P C 0.952 178.266 177.300 0.023 0.000 1.154 6 P CA 1.536 64.645 63.100 0.016 0.000 0.872 6 P CB 0.024 31.730 31.700 0.009 0.000 0.790 7 E N -0.623 119.591 120.200 0.024 0.000 2.072 7 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 7 E C 2.007 178.626 176.600 0.031 0.000 0.985 7 E CA 1.044 57.459 56.400 0.026 0.000 0.801 7 E CB -0.620 29.093 29.700 0.022 0.000 0.750 7 E HN 0.413 nan 8.360 nan 0.000 0.452 8 E N -0.066 120.154 120.200 0.033 0.000 2.106 8 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 8 E C 1.897 178.523 176.600 0.043 0.000 0.984 8 E CA 0.561 56.984 56.400 0.037 0.000 0.806 8 E CB -0.030 29.695 29.700 0.041 0.000 0.750 8 E HN 0.101 nan 8.360 nan 0.000 0.458 9 L N 1.237 122.485 121.223 0.042 0.000 2.027 9 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 9 L C 2.269 179.176 176.870 0.062 0.000 1.074 9 L CA 1.364 56.229 54.840 0.041 0.000 0.745 9 L CB -0.511 41.560 42.059 0.020 0.000 0.898 9 L HN 0.186 nan 8.230 nan 0.000 0.433 10 I N -0.901 119.705 120.570 0.060 0.000 2.361 10 I HA -0.108 4.062 4.170 -0.001 0.000 0.251 10 I C 2.291 178.465 176.117 0.096 0.000 1.133 10 I CA 1.744 63.099 61.300 0.092 0.000 1.413 10 I CB -1.009 37.031 38.000 0.066 0.000 1.073 10 I HN 0.139 nan 8.210 nan 0.000 0.424 11 A N 1.904 124.762 122.820 0.063 0.000 1.877 11 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 11 A C 2.263 179.878 177.584 0.053 0.000 1.186 11 A CA 2.094 54.159 52.037 0.046 0.000 0.620 11 A CB -1.264 17.756 19.000 0.033 0.000 0.822 11 A HN 0.741 nan 8.150 nan 0.000 0.443 12 L N -2.955 118.308 121.223 0.068 0.000 2.291 12 L HA 0.036 4.375 4.340 -0.001 0.000 0.214 12 L C 2.206 179.143 176.870 0.111 0.000 1.120 12 L CA 2.378 57.259 54.840 0.069 0.000 0.799 12 L CB -0.853 41.242 42.059 0.059 0.000 0.925 12 L HN 0.388 nan 8.230 nan 0.000 0.446 13 H N 1.827 120.903 119.070 0.011 0.000 2.261 13 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 13 H C 0.080 175.413 175.328 0.008 0.000 1.067 13 H CA 1.319 57.373 56.048 0.010 0.000 1.297 13 H CB -0.729 29.038 29.762 0.008 0.000 1.377 13 H HN 0.661 nan 8.280 nan 0.000 0.492 14 D N 0.900 121.247 120.400 -0.089 0.000 2.398 14 D HA 0.465 5.104 4.640 -0.001 0.000 0.250 14 D C -0.221 176.047 176.300 -0.053 0.000 1.287 14 D CA 0.525 54.451 54.000 -0.124 0.000 0.992 14 D CB 0.196 40.948 40.800 -0.080 0.000 1.071 14 D HN 0.616 nan 8.370 nan 0.000 0.514 31 R N -0.399 120.123 120.500 0.036 0.000 2.698 31 R HA 0.803 5.143 4.340 -0.001 0.000 0.275 31 R C -0.638 175.624 176.300 -0.063 0.000 1.001 31 R CA -0.575 55.536 56.100 0.017 0.000 0.896 31 R CB 2.012 32.313 30.300 0.003 0.000 1.218 31 R HN 1.161 nan 8.270 nan 0.000 0.462 32 A N 1.233 124.017 122.820 -0.061 0.000 3.047 32 A HA 0.513 4.832 4.320 -0.001 0.000 0.337 32 A C 0.623 178.185 177.584 -0.037 0.000 1.143 32 A CA 0.206 52.151 52.037 -0.153 0.000 0.905 32 A CB 0.059 18.917 19.000 -0.237 0.000 1.088 32 A HN 0.817 nan 8.150 nan 0.000 0.488 33 E N -0.123 120.058 120.200 -0.032 0.000 2.421 33 E HA 0.435 4.785 4.350 -0.001 0.000 0.209 33 E C 1.685 178.270 176.600 -0.024 0.000 0.871 33 E CA 1.079 57.474 56.400 -0.008 0.000 1.064 33 E CB -0.312 29.390 29.700 0.002 0.000 1.075 33 E HN 1.073 nan 8.360 nan 0.000 0.513 34 A N 1.288 124.080 122.820 -0.045 0.000 1.930 34 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 34 A C 2.404 179.946 177.584 -0.071 0.000 1.175 34 A CA 1.517 53.523 52.037 -0.052 0.000 0.627 34 A CB -0.669 18.298 19.000 -0.056 0.000 0.815 34 A HN 0.874 nan 8.150 nan 0.000 0.443 35 I N -1.762 118.749 120.570 -0.097 0.000 2.202 35 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 35 I C 2.132 178.194 176.117 -0.091 0.000 1.091 35 I CA 1.785 63.022 61.300 -0.105 0.000 1.368 35 I CB -0.335 37.584 38.000 -0.135 0.000 1.058 35 I HN 0.243 nan 8.210 nan 0.000 0.410 36 I N 2.291 122.838 120.570 -0.039 0.000 2.163 36 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 36 I C 2.862 178.942 176.117 -0.061 0.000 1.085 36 I CA 1.910 63.197 61.300 -0.021 0.000 1.347 36 I CB -1.141 36.895 38.000 0.060 0.000 1.044 36 I HN 0.422 nan 8.210 nan 0.000 0.408 37 G N 0.352 109.128 108.800 -0.040 0.000 2.553 37 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.218 37 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.218 37 G C 1.968 176.838 174.900 -0.050 0.000 1.195 37 G CA 1.962 47.041 45.100 -0.036 0.000 0.779 37 G HN 0.409 nan 8.290 nan 0.000 0.577 38 R N -0.160 120.301 120.500 -0.065 0.000 2.105 38 R HA 0.090 4.429 4.340 -0.001 0.000 0.239 38 R C 2.763 179.003 176.300 -0.099 0.000 1.135 38 R CA 1.955 58.015 56.100 -0.068 0.000 0.967 38 R CB -1.298 28.957 30.300 -0.074 0.000 0.861 38 R HN 0.383 nan 8.270 nan 0.000 0.442 39 V N 1.144 120.952 119.914 -0.176 0.000 2.270 39 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 39 V C 2.688 178.676 176.094 -0.176 0.000 1.043 39 V CA 2.009 64.149 62.300 -0.268 0.000 1.014 39 V CB -0.593 30.853 31.823 -0.628 0.000 0.645 39 V HN 0.635 nan 8.190 nan 0.000 0.447 40 Q N 0.047 119.767 119.800 -0.134 0.000 2.135 40 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 40 Q C 2.353 178.337 176.000 -0.028 0.000 0.981 40 Q CA 1.855 57.619 55.803 -0.065 0.000 0.856 40 Q CB -0.395 28.322 28.738 -0.034 0.000 0.902 40 Q HN 0.678 nan 8.270 nan 0.000 0.425 41 A N 1.022 123.836 122.820 -0.011 0.000 2.066 41 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 41 A C 2.315 179.970 177.584 0.119 0.000 1.157 41 A CA 1.407 53.473 52.037 0.048 0.000 0.670 41 A CB -0.559 18.483 19.000 0.070 0.000 0.804 41 A HN 0.384 nan 8.150 nan 0.000 0.453 42 R N -0.321 120.210 120.500 0.052 0.000 2.093 42 R HA 0.137 4.476 4.340 -0.001 0.000 0.224 42 R C 2.285 178.619 176.300 0.057 0.000 1.101 42 R CA 1.595 57.730 56.100 0.058 0.000 0.979 42 R CB -1.870 28.420 30.300 -0.016 0.000 0.877 42 R HN 1.027 nan 8.270 nan 0.000 0.441 43 V N -1.782 118.141 119.914 0.015 0.000 2.871 43 V HA 0.211 4.330 4.120 -0.001 0.000 0.256 43 V C 2.309 178.418 176.094 0.025 0.000 1.082 43 V CA 1.471 63.780 62.300 0.015 0.000 1.105 43 V CB -0.394 31.427 31.823 -0.003 0.000 0.713 43 V HN 0.530 nan 8.190 nan 0.000 0.473 44 A N -0.595 122.241 122.820 0.025 0.000 1.854 44 A HA -0.030 4.290 4.320 -0.001 0.000 0.214 44 A C 2.061 179.648 177.584 0.005 0.000 1.192 44 A CA 1.706 53.739 52.037 -0.007 0.000 0.611 44 A CB -1.000 nan 19.000 nan 0.000 0.832 44 A HN 0.586 nan 8.150 nan 0.000 0.442 45 Y N 0.263 120.550 120.300 -0.021 0.000 2.070 45 Y HA -0.169 4.380 4.550 -0.001 0.000 0.280 45 Y C 2.296 178.188 175.900 -0.014 0.000 1.148 45 Y CA 2.216 60.305 58.100 -0.017 0.000 1.125 45 Y CB -0.173 38.275 38.460 -0.021 0.000 0.975 45 Y HN 0.410 nan 8.280 nan 0.000 0.492 46 E N -0.401 119.904 120.200 0.175 0.000 2.489 46 E HA 0.139 4.489 4.350 -0.001 0.000 0.193 46 E C 0.394 177.030 176.600 0.060 0.000 1.057 46 E CA 0.629 57.086 56.400 0.096 0.000 0.866 46 E CB 0.070 29.803 29.700 0.056 0.000 0.916 46 E HN 0.425 nan 8.360 nan 0.000 0.500 47 E N 0.457 120.688 120.200 0.051 0.000 2.246 47 E HA -0.222 4.127 4.350 -0.001 0.000 0.211 47 E C -0.296 176.320 176.600 0.026 0.000 1.278 47 E CA 0.883 57.300 56.400 0.028 0.000 0.694 47 E CB -2.788 nan 29.700 nan 0.000 1.166 47 E HN 0.340 nan 8.360 nan 0.000 0.370 48 I N 0.856 121.441 120.570 0.025 0.000 2.315 48 I HA 0.435 4.604 4.170 -0.001 0.000 0.291 48 I C 1.680 177.808 176.117 0.019 0.000 1.006 48 I CA 0.372 61.687 61.300 0.024 0.000 1.265 48 I CB 1.892 39.906 38.000 0.024 0.000 1.387 48 I HN 0.448 nan 8.210 nan 0.000 0.475 49 T N 2.334 116.901 114.554 0.021 0.000 2.990 49 T HA -0.001 4.349 4.350 -0.001 0.000 0.249 49 T C 0.488 175.197 174.700 0.015 0.000 1.039 49 T CA -0.010 62.099 62.100 0.016 0.000 1.036 49 T CB -0.029 68.849 68.868 0.017 0.000 0.994 49 T HN 0.618 nan 8.240 nan 0.000 0.489 50 D N 1.414 121.834 120.400 0.033 0.000 2.339 50 D HA 0.135 4.774 4.640 -0.001 0.000 0.256 50 D C 1.366 177.673 176.300 0.012 0.000 1.214 50 D CA -0.070 53.962 54.000 0.053 0.000 0.877 50 D CB 0.430 41.290 40.800 0.101 0.000 1.111 50 D HN 0.251 nan 8.370 nan 0.000 0.478 51 L N 3.140 124.304 121.223 -0.098 0.000 2.079 51 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 51 L C 1.749 178.439 176.870 -0.300 0.000 1.081 51 L CA 0.947 55.629 54.840 -0.264 0.000 0.752 51 L CB -0.390 41.378 42.059 -0.485 0.000 0.896 51 L HN 0.498 nan 8.230 nan 0.000 0.433 52 F N -0.189 119.783 119.950 0.036 0.000 2.325 52 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 52 F C 2.533 178.359 175.800 0.042 0.000 1.090 52 F CA 0.961 58.983 58.000 0.037 0.000 1.392 52 F CB -0.415 38.600 39.000 0.025 0.000 1.053 52 F HN 0.027 nan 8.300 nan 0.000 0.521 53 E N 0.663 120.968 120.200 0.174 0.000 2.047 53 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 53 E C 2.232 178.881 176.600 0.082 0.000 0.987 53 E CA 1.169 57.636 56.400 0.111 0.000 0.799 53 E CB -0.329 29.421 29.700 0.083 0.000 0.752 53 E HN 0.131 nan 8.360 nan 0.000 0.449 54 V N 0.167 120.121 119.914 0.066 0.000 2.407 54 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 54 V C 2.391 178.592 176.094 0.179 0.000 1.055 54 V CA 1.777 64.126 62.300 0.081 0.000 1.049 54 V CB -0.676 31.195 31.823 0.079 0.000 0.662 54 V HN 0.293 nan 8.190 nan 0.000 0.455 55 S N 0.107 115.894 115.700 0.145 0.000 2.356 55 S HA -0.188 4.282 4.470 -0.001 0.000 0.223 55 S C 2.178 176.887 174.600 0.182 0.000 1.032 55 S CA 1.605 59.907 58.200 0.170 0.000 1.005 55 S CB -0.364 62.890 63.200 0.090 0.000 0.867 55 S HN 0.617 nan 8.310 nan 0.000 0.449 56 A N 0.298 123.205 122.820 0.143 0.000 1.978 56 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 56 A C 2.295 179.932 177.584 0.087 0.000 1.170 56 A CA 2.241 54.344 52.037 0.111 0.000 0.636 56 A CB -1.322 17.735 19.000 0.095 0.000 0.810 56 A HN 0.610 nan 8.150 nan 0.000 0.448 57 T N -1.673 112.922 114.554 0.067 0.000 2.857 57 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 57 T C 1.687 176.374 174.700 -0.022 0.000 1.048 57 T CA 1.374 63.470 62.100 -0.006 0.000 1.139 57 T CB -0.392 68.435 68.868 -0.069 0.000 0.874 57 T HN 0.521 nan 8.240 nan 0.000 0.455 58 Y N 1.207 121.516 120.300 0.015 0.000 2.165 58 Y HA -0.028 4.522 4.550 -0.001 0.000 0.286 58 Y C 2.232 178.147 175.900 0.025 0.000 1.155 58 Y CA 0.749 58.859 58.100 0.016 0.000 1.164 58 Y CB -0.464 38.006 38.460 0.016 0.000 0.978 58 Y HN 0.125 nan 8.280 nan 0.000 0.513 59 L N -1.080 120.258 121.223 0.192 0.000 1.994 59 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 59 L C 2.164 179.089 176.870 0.092 0.000 1.071 59 L CA 1.201 56.119 54.840 0.130 0.000 0.745 59 L CB -0.471 41.649 42.059 0.102 0.000 0.892 59 L HN 0.035 nan 8.230 nan 0.000 0.431 60 V N 0.123 120.075 119.914 0.063 0.000 2.295 60 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 60 V C 2.736 178.843 176.094 0.023 0.000 1.049 60 V CA 1.770 64.091 62.300 0.035 0.000 1.024 60 V CB -0.970 30.863 31.823 0.017 0.000 0.648 60 V HN 0.593 nan 8.190 nan 0.000 0.447 61 A N -0.486 122.338 122.820 0.005 0.000 1.968 61 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 61 A C 2.357 179.936 177.584 -0.009 0.000 1.169 61 A CA 2.119 54.140 52.037 -0.027 0.000 0.638 61 A CB -0.739 18.212 19.000 -0.081 0.000 0.812 61 A HN 0.517 nan 8.150 nan 0.000 0.446 62 T N 0.273 114.860 114.554 0.054 0.000 2.777 62 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 62 T C 2.217 176.991 174.700 0.123 0.000 1.040 62 T CA 1.386 63.544 62.100 0.096 0.000 1.141 62 T CB -0.371 68.611 68.868 0.189 0.000 0.868 62 T HN 0.552 nan 8.240 nan 0.000 0.444 63 A N 1.510 124.395 122.820 0.108 0.000 2.015 63 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 63 A C 2.333 179.964 177.584 0.079 0.000 1.163 63 A CA 1.057 53.160 52.037 0.109 0.000 0.646 63 A CB -0.364 18.683 19.000 0.078 0.000 0.806 63 A HN 0.367 nan 8.150 nan 0.000 0.448 64 R N -1.815 118.706 120.500 0.035 0.000 2.210 64 R HA 0.264 4.604 4.340 -0.001 0.000 0.203 64 R C 1.432 177.728 176.300 -0.008 0.000 1.010 64 R CA 0.636 56.743 56.100 0.012 0.000 1.008 64 R CB 0.066 30.364 30.300 -0.002 0.000 0.923 64 R HN 0.620 nan 8.270 nan 0.000 0.469 65 G N 0.153 108.926 108.800 -0.046 0.000 2.222 65 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 65 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 65 G C -0.618 174.176 174.900 -0.176 0.000 1.450 65 G CA -0.522 44.517 45.100 -0.102 0.000 1.361 65 G HN 0.211 nan 8.290 nan 0.000 0.474 66 Y N 2.332 122.645 120.300 0.021 0.000 2.897 66 Y HA 0.610 5.159 4.550 -0.001 0.000 0.372 66 Y C 0.952 176.863 175.900 0.018 0.000 1.034 66 Y CA -0.400 57.713 58.100 0.021 0.000 1.627 66 Y CB 0.006 38.480 38.460 0.023 0.000 1.474 66 Y HN 0.255 nan 8.280 nan 0.000 0.517 67 I N 1.215 121.853 120.570 0.112 0.000 2.325 67 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 67 I C 0.153 176.313 176.117 0.072 0.000 1.019 67 I CA -0.085 61.262 61.300 0.080 0.000 1.302 67 I CB -0.050 37.977 38.000 0.045 0.000 1.401 67 I HN 0.128 nan 8.210 nan 0.000 0.485 68 F N 3.584 123.580 119.950 0.076 0.000 2.538 68 F HA 0.456 4.982 4.527 -0.001 0.000 0.325 68 F C 0.259 176.090 175.800 0.052 0.000 1.066 68 F CA -1.321 56.719 58.000 0.068 0.000 0.946 68 F CB 1.152 40.201 39.000 0.082 0.000 1.199 68 F HN 0.605 nan 8.300 nan 0.000 0.473 69 N N 2.155 120.881 118.700 0.044 0.000 2.971 69 N HA 0.323 5.062 4.740 -0.001 0.000 0.294 69 N C -0.662 174.872 175.510 0.041 0.000 1.210 69 N CA 0.332 53.405 53.050 0.039 0.000 1.157 69 N CB -0.371 38.136 38.487 0.033 0.000 1.450 69 N HN 0.802 nan 8.380 nan 0.000 0.527 70 D N -0.326 120.102 120.400 0.047 0.000 2.784 70 D HA 0.403 5.043 4.640 -0.001 0.000 0.256 70 D C 1.085 177.420 176.300 0.059 0.000 1.129 70 D CA -0.534 53.494 54.000 0.048 0.000 1.102 70 D CB -0.089 40.742 40.800 0.051 0.000 1.330 70 D HN 0.051 nan 8.370 nan 0.000 0.626 71 A N -0.023 122.836 122.820 0.066 0.000 1.873 71 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 71 A C 1.809 179.491 177.584 0.163 0.000 1.193 71 A CA 2.006 54.103 52.037 0.100 0.000 0.629 71 A CB -1.214 17.823 19.000 0.062 0.000 0.826 71 A HN 0.584 nan 8.150 nan 0.000 0.447 72 N N -0.164 118.632 118.700 0.160 0.000 2.069 72 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 72 N C 1.738 177.277 175.510 0.050 0.000 1.031 72 N CA 1.780 54.892 53.050 0.104 0.000 0.852 72 N CB -0.412 38.118 38.487 0.071 0.000 1.018 72 N HN 0.729 nan 8.380 nan 0.000 0.423 73 K N 1.270 121.701 120.400 0.053 0.000 2.001 73 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 73 K C 2.499 179.123 176.600 0.040 0.000 1.048 73 K CA 1.668 57.978 56.287 0.038 0.000 0.932 73 K CB -0.045 32.478 32.500 0.039 0.000 0.715 73 K HN 0.105 nan 8.250 nan 0.000 0.437 74 R N 0.666 121.197 120.500 0.052 0.000 2.105 74 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 74 R C 2.264 178.597 176.300 0.055 0.000 1.135 74 R CA 2.346 58.477 56.100 0.052 0.000 0.967 74 R CB -1.936 28.396 30.300 0.054 0.000 0.861 74 R HN 0.457 nan 8.270 nan 0.000 0.442 75 T N 0.319 114.915 114.554 0.071 0.000 2.708 75 T HA -0.007 4.342 4.350 -0.001 0.000 0.266 75 T C 2.435 177.145 174.700 0.016 0.000 1.037 75 T CA 1.621 63.755 62.100 0.056 0.000 1.146 75 T CB -0.570 68.324 68.868 0.043 0.000 0.865 75 T HN 0.706 nan 8.240 nan 0.000 0.435 76 A N 1.259 124.080 122.820 0.003 0.000 1.892 76 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 76 A C 2.262 179.853 177.584 0.011 0.000 1.188 76 A CA 1.655 53.690 52.037 -0.003 0.000 0.631 76 A CB -0.845 18.152 19.000 -0.004 0.000 0.822 76 A HN 0.423 nan 8.150 nan 0.000 0.447 77 L N 0.109 121.345 121.223 0.022 0.000 2.044 77 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 77 L C 1.805 178.692 176.870 0.029 0.000 1.075 77 L CA 2.294 57.151 54.840 0.028 0.000 0.747 77 L CB -0.821 41.257 42.059 0.032 0.000 0.903 77 L HN 0.314 nan 8.230 nan 0.000 0.435 78 N N -0.070 118.648 118.700 0.030 0.000 2.137 78 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 78 N C 2.069 177.599 175.510 0.034 0.000 1.017 78 N CA 1.582 54.649 53.050 0.028 0.000 0.859 78 N CB -0.620 37.887 38.487 0.034 0.000 1.002 78 N HN 0.657 nan 8.380 nan 0.000 0.428 79 S N -0.095 115.627 115.700 0.036 0.000 2.402 79 S HA 0.032 4.501 4.470 -0.001 0.000 0.229 79 S C 2.013 176.658 174.600 0.076 0.000 1.021 79 S CA 0.982 59.211 58.200 0.047 0.000 0.974 79 S CB -0.248 62.967 63.200 0.025 0.000 0.800 79 S HN 0.332 nan 8.310 nan 0.000 0.484 80 A N 1.200 124.056 122.820 0.061 0.000 1.930 80 A HA 0.275 4.594 4.320 -0.001 0.000 0.215 80 A C 2.140 179.795 177.584 0.118 0.000 1.176 80 A CA 0.996 53.087 52.037 0.089 0.000 0.632 80 A CB -0.605 18.428 19.000 0.056 0.000 0.819 80 A HN 0.472 nan 8.150 nan 0.000 0.445 81 L N -0.967 120.281 121.223 0.042 0.000 2.109 81 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 81 L C 2.296 179.144 176.870 -0.037 0.000 1.086 81 L CA 1.241 56.056 54.840 -0.043 0.000 0.760 81 L CB -0.939 41.077 42.059 -0.071 0.000 0.910 81 L HN 0.431 nan 8.230 nan 0.000 0.437 82 L N -1.373 119.860 121.223 0.017 0.000 2.056 82 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 82 L C 2.405 179.291 176.870 0.028 0.000 1.078 82 L CA 1.497 56.346 54.840 0.014 0.000 0.749 82 L CB -0.734 41.347 42.059 0.038 0.000 0.901 82 L HN 0.242 nan 8.230 nan 0.000 0.433 83 F N -0.134 119.793 119.950 -0.038 0.000 2.043 83 F HA -0.290 4.236 4.527 -0.001 0.000 0.297 83 F C 2.087 177.848 175.800 -0.064 0.000 1.121 83 F CA 2.131 60.107 58.000 -0.040 0.000 1.199 83 F CB -0.588 38.399 39.000 -0.022 0.000 0.968 83 F HN 0.051 nan 8.300 nan 0.000 0.478 84 L N 0.042 121.154 121.223 -0.186 0.000 1.990 84 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 84 L C 2.738 179.424 176.870 -0.306 0.000 1.072 84 L CA 1.915 56.575 54.840 -0.300 0.000 0.755 84 L CB -0.800 41.164 42.059 -0.158 0.000 0.889 84 L HN 0.099 nan 8.230 nan 0.000 0.432 85 R N -0.495 119.873 120.500 -0.220 0.000 2.119 85 R HA -0.168 4.172 4.340 -0.001 0.000 0.246 85 R C 2.362 178.555 176.300 -0.179 0.000 1.146 85 R CA 1.246 57.242 56.100 -0.174 0.000 0.962 85 R CB -0.277 29.950 30.300 -0.121 0.000 0.863 85 R HN 0.285 nan 8.270 nan 0.000 0.442 86 R N 0.251 120.622 120.500 -0.214 0.000 2.235 86 R HA 0.013 4.353 4.340 -0.001 0.000 0.213 86 R C 0.643 176.796 176.300 -0.246 0.000 1.059 86 R CA 0.684 56.668 56.100 -0.194 0.000 0.997 86 R CB -0.175 30.028 30.300 -0.162 0.000 0.884 86 R HN 0.311 nan 8.270 nan 0.000 0.462 87 N N -0.090 118.397 118.700 -0.355 0.000 2.321 87 N HA 0.069 4.808 4.740 -0.001 0.000 0.242 87 N C 0.439 175.820 175.510 -0.215 0.000 1.141 87 N CA 0.579 53.434 53.050 -0.325 0.000 0.864 87 N CB 1.262 39.442 38.487 -0.512 0.000 1.100 87 N HN 0.280 nan 8.380 nan 0.000 0.510 88 G N 0.266 108.964 108.800 -0.170 0.000 2.155 88 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 88 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 88 G C 0.125 174.966 174.900 -0.097 0.000 0.983 88 G CA 0.119 45.152 45.100 -0.111 0.000 0.676 88 G HN 0.211 nan 8.290 nan 0.000 0.528 89 V N 2.002 121.838 119.914 -0.130 0.000 2.530 89 V HA 0.252 4.372 4.120 -0.001 0.000 0.282 89 V C 0.931 176.956 176.094 -0.115 0.000 1.048 89 V CA -0.392 61.845 62.300 -0.105 0.000 0.997 89 V CB 1.542 33.292 31.823 -0.121 0.000 0.987 89 V HN 0.438 nan 8.190 nan 0.000 0.477 90 Q N 3.142 122.913 119.800 -0.049 0.000 2.289 90 Q HA 0.348 4.687 4.340 -0.001 0.000 0.273 90 Q C -0.477 175.450 176.000 -0.122 0.000 1.029 90 Q CA 0.012 55.803 55.803 -0.020 0.000 0.896 90 Q CB 1.685 30.473 28.738 0.083 0.000 1.182 90 Q HN 0.520 nan 8.270 nan 0.000 0.385 91 V N 4.420 124.208 119.914 -0.209 0.000 2.960 91 V HA 0.741 4.861 4.120 -0.001 0.000 0.315 91 V C -1.109 174.898 176.094 -0.145 0.000 1.087 91 V CA -0.629 61.326 62.300 -0.576 0.000 0.982 91 V CB 1.686 33.126 31.823 -0.638 0.000 1.039 91 V HN 0.712 nan 8.190 nan 0.000 0.437 92 F N 0.565 120.499 119.950 -0.027 0.000 2.668 92 F HA 0.531 5.058 4.527 -0.000 0.000 0.309 92 F C -0.651 175.256 175.800 0.178 0.000 1.117 92 F CA -1.108 56.952 58.000 0.099 0.000 0.951 92 F CB 1.109 40.188 39.000 0.131 0.000 1.323 92 F HN 0.459 nan 8.300 nan 0.000 0.451 93 D N 1.543 122.131 120.400 0.313 0.000 2.424 93 D HA 0.257 4.896 4.640 -0.001 0.000 0.244 93 D C -0.888 175.605 176.300 0.322 0.000 1.134 93 D CA 0.703 54.837 54.000 0.223 0.000 0.881 93 D CB 1.450 42.344 40.800 0.157 0.000 1.191 93 D HN 0.646 nan 8.370 nan 0.000 0.445 94 S N 3.010 118.829 115.700 0.198 0.000 2.536 94 S HA 0.457 4.926 4.470 -0.001 0.000 0.287 94 S C -1.961 172.699 174.600 0.099 0.000 1.101 94 S CA -1.407 56.902 58.200 0.181 0.000 0.950 94 S CB 1.827 65.091 63.200 0.107 0.000 1.056 94 S HN 0.229 nan 8.310 nan 0.000 0.481 95 P HA -0.068 nan 4.420 nan 0.000 0.218 95 P C 0.658 177.979 177.300 0.034 0.000 1.148 95 P CA 1.163 64.294 63.100 0.052 0.000 0.822 95 P CB 0.078 31.804 31.700 0.043 0.000 0.784 96 E N -0.746 119.468 120.200 0.024 0.000 2.338 96 E HA -0.061 4.288 4.350 -0.001 0.000 0.197 96 E C 1.855 178.458 176.600 0.005 0.000 1.007 96 E CA 0.369 56.772 56.400 0.005 0.000 0.849 96 E CB -0.469 29.222 29.700 -0.015 0.000 0.774 96 E HN 0.300 nan 8.360 nan 0.000 0.506 97 L N 0.324 121.557 121.223 0.017 0.000 2.141 97 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 97 L C 2.515 179.399 176.870 0.024 0.000 1.094 97 L CA 0.717 55.571 54.840 0.023 0.000 0.763 97 L CB -0.413 41.672 42.059 0.044 0.000 0.908 97 L HN 0.162 nan 8.230 nan 0.000 0.437 98 A N 0.494 123.328 122.820 0.024 0.000 1.855 98 A HA -0.238 4.081 4.320 -0.001 0.000 0.215 98 A C 2.164 179.758 177.584 0.016 0.000 1.191 98 A CA 2.051 54.102 52.037 0.023 0.000 0.613 98 A CB -1.204 17.810 19.000 0.024 0.000 0.829 98 A HN 0.467 nan 8.150 nan 0.000 0.442 99 D N -0.589 119.818 120.400 0.012 0.000 2.219 99 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 99 D C 1.889 178.192 176.300 0.004 0.000 0.970 99 D CA 1.374 55.377 54.000 0.006 0.000 0.851 99 D CB -0.391 40.411 40.800 0.003 0.000 0.943 99 D HN 0.286 nan 8.370 nan 0.000 0.488 100 L N 0.787 122.012 121.223 0.004 0.000 2.017 100 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 100 L C 2.784 179.657 176.870 0.005 0.000 1.073 100 L CA 2.584 57.425 54.840 0.002 0.000 0.745 100 L CB -0.788 41.273 42.059 0.003 0.000 0.894 100 L HN 0.304 nan 8.230 nan 0.000 0.432 101 T N -1.289 113.272 114.554 0.010 0.000 2.708 101 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 101 T C 1.964 176.669 174.700 0.008 0.000 1.037 101 T CA 1.687 63.794 62.100 0.011 0.000 1.146 101 T CB -0.510 68.368 68.868 0.016 0.000 0.865 101 T HN 0.191 nan 8.240 nan 0.000 0.435 102 V N 1.571 121.490 119.914 0.009 0.000 2.295 102 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 102 V C 2.928 179.023 176.094 0.002 0.000 1.049 102 V CA 2.029 64.334 62.300 0.007 0.000 1.024 102 V CB -1.461 30.367 31.823 0.007 0.000 0.648 102 V HN 0.609 nan 8.190 nan 0.000 0.447 103 G N -0.554 108.245 108.800 -0.001 0.000 2.422 103 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 103 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 103 G C 1.755 176.652 174.900 -0.005 0.000 1.146 103 G CA 1.088 46.185 45.100 -0.004 0.000 0.769 103 G HN 0.615 nan 8.290 nan 0.000 0.547 104 A N 1.304 124.122 122.820 -0.003 0.000 1.877 104 A HA 0.269 4.588 4.320 -0.001 0.000 0.216 104 A C 2.847 180.427 177.584 -0.006 0.000 1.186 104 A CA 2.295 54.329 52.037 -0.005 0.000 0.620 104 A CB -0.918 18.079 19.000 -0.004 0.000 0.822 104 A HN 0.810 nan 8.150 nan 0.000 0.443 105 A N -0.426 122.392 122.820 -0.003 0.000 1.940 105 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 105 A C 2.260 179.844 177.584 -0.001 0.000 1.176 105 A CA 2.466 54.501 52.037 -0.002 0.000 0.631 105 A CB -1.190 17.812 19.000 0.003 0.000 0.814 105 A HN 0.849 nan 8.150 nan 0.000 0.446 106 T N -4.857 109.697 114.554 -0.001 0.000 3.086 106 T HA 0.421 4.771 4.350 -0.001 0.000 0.250 106 T C 1.384 176.081 174.700 -0.005 0.000 1.074 106 T CA 1.003 63.102 62.100 -0.001 0.000 0.988 106 T CB 0.178 69.044 68.868 -0.002 0.000 0.988 106 T HN 1.692 nan 8.240 nan 0.000 0.530 107 G N 0.671 109.467 108.800 -0.006 0.000 2.184 107 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.264 107 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.264 107 G C 0.799 175.693 174.900 -0.010 0.000 0.975 107 G CA 0.641 45.736 45.100 -0.008 0.000 0.642 107 G HN 0.515 nan 8.290 nan 0.000 0.536 108 E N -0.667 119.527 120.200 -0.010 0.000 2.150 108 E HA 0.169 4.519 4.350 -0.001 0.000 0.193 108 E C 1.265 177.857 176.600 -0.012 0.000 0.985 108 E CA 1.153 57.545 56.400 -0.013 0.000 0.814 108 E CB -0.024 29.667 29.700 -0.014 0.000 0.752 108 E HN 0.676 nan 8.360 nan 0.000 0.466 109 I N 1.182 121.745 120.570 -0.011 0.000 2.355 109 I HA 0.226 4.396 4.170 -0.001 0.000 0.288 109 I C 0.369 176.480 176.117 -0.010 0.000 0.999 109 I CA -0.599 60.695 61.300 -0.010 0.000 1.163 109 I CB 1.870 39.865 38.000 -0.009 0.000 1.316 109 I HN 0.106 nan 8.210 nan 0.000 0.454 110 S N 4.812 120.506 115.700 -0.010 0.000 2.600 110 S HA 0.167 4.636 4.470 -0.001 0.000 0.265 110 S C 1.272 175.866 174.600 -0.009 0.000 1.325 110 S CA -0.829 57.365 58.200 -0.010 0.000 1.002 110 S CB 1.484 64.679 63.200 -0.009 0.000 0.921 110 S HN 0.392 nan 8.310 nan 0.000 0.554 111 V N 1.641 121.549 119.914 -0.011 0.000 2.453 111 V HA -0.156 3.963 4.120 -0.001 0.000 0.252 111 V C 2.839 178.928 176.094 -0.008 0.000 1.068 111 V CA 2.296 64.589 62.300 -0.012 0.000 1.070 111 V CB -1.374 30.439 31.823 -0.016 0.000 0.664 111 V HN 1.010 nan 8.190 nan 0.000 0.461 112 S N -0.571 115.125 115.700 -0.007 0.000 2.387 112 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 112 S C 2.148 176.745 174.600 -0.004 0.000 1.026 112 S CA 1.675 59.873 58.200 -0.004 0.000 0.972 112 S CB -0.147 63.050 63.200 -0.005 0.000 0.814 112 S HN 0.643 nan 8.310 nan 0.000 0.477 113 S N 0.507 116.203 115.700 -0.006 0.000 2.446 113 S HA 0.063 4.532 4.470 -0.001 0.000 0.225 113 S C 1.795 176.390 174.600 -0.008 0.000 1.016 113 S CA 0.662 58.857 58.200 -0.008 0.000 0.943 113 S CB -0.093 63.101 63.200 -0.009 0.000 0.786 113 S HN 0.375 nan 8.310 nan 0.000 0.508 114 V N 2.189 122.099 119.914 -0.006 0.000 2.343 114 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 114 V C 2.663 178.759 176.094 0.003 0.000 1.051 114 V CA 1.796 64.094 62.300 -0.003 0.000 1.036 114 V CB -1.089 30.733 31.823 -0.002 0.000 0.654 114 V HN 0.541 nan 8.190 nan 0.000 0.451 115 A N -0.286 122.538 122.820 0.006 0.000 1.898 115 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 115 A C 1.989 179.581 177.584 0.013 0.000 1.181 115 A CA 1.884 53.931 52.037 0.017 0.000 0.620 115 A CB -0.596 18.413 19.000 0.016 0.000 0.819 115 A HN 0.526 nan 8.150 nan 0.000 0.442 116 D N -0.463 119.938 120.400 0.001 0.000 2.123 116 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 116 D C 2.002 178.288 176.300 -0.022 0.000 0.992 116 D CA 1.876 55.873 54.000 -0.006 0.000 0.833 116 D CB -0.610 40.185 40.800 -0.007 0.000 0.954 116 D HN 0.397 nan 8.370 nan 0.000 0.455 117 T N 0.983 115.518 114.554 -0.032 0.000 2.737 117 T HA -0.041 4.308 4.350 -0.001 0.000 0.265 117 T C 2.239 176.870 174.700 -0.115 0.000 1.038 117 T CA 0.520 62.581 62.100 -0.065 0.000 1.144 117 T CB -0.254 68.581 68.868 -0.056 0.000 0.866 117 T HN 0.109 nan 8.240 nan 0.000 0.434 118 L N 0.621 121.807 121.223 -0.063 0.000 2.046 118 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 118 L C 2.819 179.676 176.870 -0.022 0.000 1.077 118 L CA 1.432 56.252 54.840 -0.034 0.000 0.747 118 L CB -0.518 41.623 42.059 0.136 0.000 0.896 118 L HN 0.177 nan 8.230 nan 0.000 0.432 119 R N 0.684 121.191 120.500 0.010 0.000 2.075 119 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 119 R C 2.511 178.807 176.300 -0.007 0.000 1.126 119 R CA 1.521 57.639 56.100 0.030 0.000 0.963 119 R CB -0.201 30.118 30.300 0.032 0.000 0.858 119 R HN 0.210 nan 8.270 nan 0.000 0.435 120 R N 0.519 120.993 120.500 -0.043 0.000 2.091 120 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 120 R C 2.158 178.406 176.300 -0.087 0.000 1.136 120 R CA 1.703 57.774 56.100 -0.049 0.000 0.959 120 R CB -0.335 29.935 30.300 -0.050 0.000 0.856 120 R HN 0.323 nan 8.270 nan 0.000 0.437 121 L N -0.754 120.321 121.223 -0.246 0.000 2.109 121 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 121 L C 1.405 178.093 176.870 -0.302 0.000 1.086 121 L CA 1.033 55.612 54.840 -0.435 0.000 0.760 121 L CB -0.056 41.352 42.059 -1.087 0.000 0.910 121 L HN 0.283 nan 8.230 nan 0.000 0.437 122 Y N -1.581 118.717 120.300 -0.004 0.000 2.452 122 Y HA 0.327 4.876 4.550 -0.001 0.000 0.262 122 Y C 1.561 177.481 175.900 0.032 0.000 1.089 122 Y CA -0.548 57.549 58.100 -0.006 0.000 1.262 122 Y CB -0.711 37.688 38.460 -0.102 0.000 1.236 122 Y HN -0.075 nan 8.280 nan 0.000 0.512 123 G N 0.378 109.269 108.800 0.150 0.000 2.570 123 G HA2 0.415 4.374 3.960 -0.001 0.000 0.276 123 G HA3 0.415 4.374 3.960 -0.001 0.000 0.276 123 G C 0.487 175.439 174.900 0.086 0.000 1.346 123 G CA 0.285 45.446 45.100 0.101 0.000 1.034 123 G HN 0.399 nan 8.290 nan 0.000 0.512 124 S N 0.000 115.736 115.700 0.060 0.000 2.498 124 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 124 S CA 0.000 58.229 58.200 0.048 0.000 1.107 124 S CB 0.000 63.221 63.200 0.035 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517