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 2x57_1_A DATA FIRST_RESID -13 DATA SEQUENCE GVDLGTENLY FQSXXXXXXX XXXXXXXXXX XXXXXXXXXR FHLEIQEEET DATA SEQUENCE KcAELLRSQT EKHKAcSGVW DNITcWRPAN VGETVTVPcP KVFSNFYSKA DATA SEQUENCE GNISKNcTSD GWSETFPDFV DAcGYSDP 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 -13 G HA2 0.000 nan 3.960 nan 0.000 0.244 -13 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 -13 G C 0.000 174.906 174.900 0.010 0.000 0.946 -13 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -12 V N 2.203 122.122 119.914 0.008 0.000 2.370 -12 V HA -0.181 3.944 4.120 0.009 0.000 0.252 -12 V C 2.409 178.513 176.094 0.017 0.000 1.068 -12 V CA 2.947 65.252 62.300 0.009 0.000 1.061 -12 V CB -0.729 31.096 31.823 0.003 0.000 0.656 -12 V HN 0.449 nan 8.190 nan 0.000 0.455 -11 D N 0.237 120.648 120.400 0.018 0.000 2.104 -11 D HA -0.140 4.506 4.640 0.009 0.000 0.194 -11 D C 1.801 178.120 176.300 0.031 0.000 0.994 -11 D CA 1.283 55.299 54.000 0.026 0.000 0.830 -11 D CB -0.233 40.580 40.800 0.021 0.000 0.959 -11 D HN 0.407 nan 8.370 nan 0.000 0.452 -10 L N 0.041 121.278 121.223 0.024 0.000 2.599 -10 L HA 0.226 4.572 4.340 0.009 0.000 0.230 -10 L C 1.383 178.269 176.870 0.027 0.000 1.141 -10 L CA -0.417 54.438 54.840 0.024 0.000 0.877 -10 L CB -0.402 41.667 42.059 0.018 0.000 1.009 -10 L HN -0.062 nan 8.230 nan 0.000 0.447 -9 G N 0.079 108.895 108.800 0.026 0.000 2.414 -9 G HA2 0.142 4.107 3.960 0.009 0.000 0.236 -9 G HA3 0.142 4.107 3.960 0.009 0.000 0.236 -9 G C 1.169 176.093 174.900 0.039 0.000 1.293 -9 G CA 0.310 45.425 45.100 0.025 0.000 0.869 -9 G HN 0.313 nan 8.290 nan 0.000 0.556 -8 T N -0.799 113.775 114.554 0.034 0.000 2.951 -8 T HA -0.063 4.293 4.350 0.009 0.000 0.268 -8 T C 1.711 176.457 174.700 0.076 0.000 1.073 -8 T CA 1.385 63.515 62.100 0.051 0.000 1.134 -8 T CB -0.034 68.856 68.868 0.036 0.000 0.884 -8 T HN 0.615 nan 8.240 nan 0.000 0.479 -7 E N 1.405 121.633 120.200 0.047 0.000 2.072 -7 E HA -0.184 4.172 4.350 0.009 0.000 0.191 -7 E C 2.256 178.945 176.600 0.149 0.000 0.985 -7 E CA 1.086 57.517 56.400 0.052 0.000 0.801 -7 E CB -0.148 29.549 29.700 -0.005 0.000 0.750 -7 E HN 0.515 nan 8.360 nan 0.000 0.452 -6 N N 0.166 118.937 118.700 0.117 0.000 2.188 -6 N HA -0.111 4.635 4.740 0.009 0.000 0.184 -6 N C 1.838 177.460 175.510 0.187 0.000 1.018 -6 N CA 0.833 53.980 53.050 0.162 0.000 0.858 -6 N CB -0.083 38.463 38.487 0.099 0.000 0.989 -6 N HN 0.129 nan 8.380 nan 0.000 0.426 -5 L N -0.694 120.610 121.223 0.135 0.000 2.046 -5 L HA -0.200 4.146 4.340 0.009 0.000 0.208 -5 L C 2.094 179.042 176.870 0.131 0.000 1.077 -5 L CA 1.341 56.243 54.840 0.104 0.000 0.747 -5 L CB -0.722 41.382 42.059 0.074 0.000 0.896 -5 L HN 0.302 nan 8.230 nan 0.000 0.432 -4 Y N 0.281 120.611 120.300 0.050 0.000 2.097 -4 Y HA -0.392 4.164 4.550 0.010 0.000 0.282 -4 Y C 2.516 178.453 175.900 0.062 0.000 1.152 -4 Y CA 2.035 60.162 58.100 0.046 0.000 1.136 -4 Y CB -0.484 38.009 38.460 0.054 0.000 0.975 -4 Y HN 0.107 nan 8.280 nan 0.000 0.498 -3 F N 1.154 121.210 119.950 0.177 0.000 2.095 -3 F HA -0.265 4.269 4.527 0.011 0.000 0.298 -3 F C 2.260 178.029 175.800 -0.052 0.000 1.104 -3 F CA 2.065 60.098 58.000 0.056 0.000 1.232 -3 F CB -0.596 38.465 39.000 0.101 0.000 0.987 -3 F HN 0.131 nan 8.300 nan 0.000 0.475 -2 Q N 0.614 120.332 119.800 -0.136 0.000 2.124 -2 Q HA -0.061 4.284 4.340 0.009 0.000 0.202 -2 Q C 1.447 177.226 176.000 -0.369 0.000 0.977 -2 Q CA 1.071 56.701 55.803 -0.288 0.000 0.850 -2 Q CB -0.814 27.878 28.738 -0.077 0.000 0.901 -2 Q HN 0.351 nan 8.270 nan 0.000 0.429 27 F N 1.614 121.527 119.950 -0.061 0.000 2.134 27 F HA -0.138 4.397 4.527 0.014 0.000 0.299 27 F C 2.436 178.219 175.800 -0.028 0.000 1.097 27 F CA 2.067 60.050 58.000 -0.028 0.000 1.264 27 F CB -1.133 37.904 39.000 0.062 0.000 1.001 27 F HN 0.239 nan 8.300 nan 0.000 0.479 28 H N 0.026 119.153 119.070 0.096 0.000 2.353 28 H HA -0.123 4.438 4.556 0.008 0.000 0.300 28 H C 2.033 177.357 175.328 -0.007 0.000 1.090 28 H CA 1.924 57.986 56.048 0.025 0.000 1.327 28 H CB -0.406 29.345 29.762 -0.018 0.000 1.383 28 H HN 0.234 nan 8.280 nan 0.000 0.508 29 L N 0.057 121.196 121.223 -0.140 0.000 2.056 29 L HA -0.119 4.227 4.340 0.009 0.000 0.207 29 L C 2.523 179.311 176.870 -0.136 0.000 1.078 29 L CA 1.642 56.378 54.840 -0.174 0.000 0.749 29 L CB -0.358 41.684 42.059 -0.029 0.000 0.901 29 L HN 0.435 nan 8.230 nan 0.000 0.433 30 E N 0.203 120.366 120.200 -0.062 0.000 2.072 30 E HA -0.181 4.174 4.350 0.009 0.000 0.191 30 E C 2.301 178.866 176.600 -0.059 0.000 0.985 30 E CA 1.096 57.475 56.400 -0.034 0.000 0.801 30 E CB -0.041 29.667 29.700 0.014 0.000 0.750 30 E HN 0.465 nan 8.360 nan 0.000 0.452 31 I N 1.116 121.642 120.570 -0.073 0.000 2.252 31 I HA -0.290 3.885 4.170 0.009 0.000 0.245 31 I C 2.788 178.821 176.117 -0.139 0.000 1.102 31 I CA 1.085 62.355 61.300 -0.050 0.000 1.385 31 I CB -0.206 37.790 38.000 -0.007 0.000 1.064 31 I HN 0.141 nan 8.210 nan 0.000 0.414 32 Q N 1.134 120.788 119.800 -0.244 0.000 2.084 32 Q HA -0.298 4.047 4.340 0.009 0.000 0.202 32 Q C 2.130 178.011 176.000 -0.199 0.000 0.978 32 Q CA 2.037 57.674 55.803 -0.277 0.000 0.844 32 Q CB -0.065 28.438 28.738 -0.392 0.000 0.898 32 Q HN 0.531 nan 8.270 nan 0.000 0.426 33 E N -0.240 119.875 120.200 -0.142 0.000 2.106 33 E HA -0.238 4.117 4.350 0.009 0.000 0.192 33 E C 1.730 178.285 176.600 -0.076 0.000 0.984 33 E CA 1.241 57.587 56.400 -0.090 0.000 0.806 33 E CB 0.061 29.730 29.700 -0.051 0.000 0.750 33 E HN 0.258 nan 8.360 nan 0.000 0.458 34 E N 0.858 121.026 120.200 -0.053 0.000 2.106 34 E HA -0.155 4.201 4.350 0.009 0.000 0.192 34 E C 1.699 178.263 176.600 -0.060 0.000 0.984 34 E CA 1.252 57.666 56.400 0.024 0.000 0.806 34 E CB 0.039 29.834 29.700 0.158 0.000 0.750 34 E HN 0.353 nan 8.360 nan 0.000 0.458 35 E N -0.867 119.129 120.200 -0.341 0.000 2.110 35 E HA -0.134 4.221 4.350 0.009 0.000 0.193 35 E C 1.903 178.309 176.600 -0.324 0.000 0.988 35 E CA 1.517 57.526 56.400 -0.653 0.000 0.804 35 E CB -0.042 29.181 29.700 -0.795 0.000 0.745 35 E HN 0.210 nan 8.360 nan 0.000 0.458 36 T N 1.071 115.499 114.554 -0.209 0.000 2.777 36 T HA -0.122 4.234 4.350 0.009 0.000 0.266 36 T C 1.693 176.342 174.700 -0.084 0.000 1.040 36 T CA 1.077 63.098 62.100 -0.132 0.000 1.141 36 T CB -0.062 68.746 68.868 -0.100 0.000 0.868 36 T HN 0.081 nan 8.240 nan 0.000 0.444 37 K N 0.229 120.591 120.400 -0.063 0.000 2.097 37 K HA -0.053 4.273 4.320 0.009 0.000 0.206 37 K C 2.659 179.252 176.600 -0.010 0.000 1.049 37 K CA 0.983 57.254 56.287 -0.027 0.000 0.933 37 K CB -0.470 32.024 32.500 -0.011 0.000 0.717 37 K HN 0.311 nan 8.250 nan 0.000 0.442 38 c N 0.821 119.419 118.600 -0.004 0.000 2.432 38 c HA -0.077 4.499 4.570 0.009 0.000 0.277 38 c C 2.863 176.959 174.090 0.010 0.000 1.249 38 c CA 1.192 57.544 56.329 0.040 0.000 1.725 38 c CB -0.862 41.727 42.510 0.132 0.000 2.028 38 c HN 0.547 nan 8.230 nan 0.000 0.477 39 A N 0.295 123.088 122.820 -0.046 0.000 1.908 39 A HA -0.173 4.152 4.320 0.009 0.000 0.218 39 A C 2.116 179.694 177.584 -0.011 0.000 1.181 39 A CA 1.952 53.968 52.037 -0.035 0.000 0.627 39 A CB -0.590 18.369 19.000 -0.069 0.000 0.818 39 A HN 0.724 nan 8.150 nan 0.000 0.445 40 E N -0.581 119.610 120.200 -0.016 0.000 2.106 40 E HA -0.159 4.197 4.350 0.009 0.000 0.192 40 E C 1.985 178.589 176.600 0.007 0.000 0.984 40 E CA 1.088 57.485 56.400 -0.006 0.000 0.806 40 E CB -0.488 29.205 29.700 -0.011 0.000 0.750 40 E HN 0.527 nan 8.360 nan 0.000 0.458 41 L N 1.105 122.336 121.223 0.014 0.000 2.017 41 L HA -0.142 4.203 4.340 0.009 0.000 0.208 41 L C 2.293 179.186 176.870 0.038 0.000 1.073 41 L CA 1.433 56.289 54.840 0.026 0.000 0.745 41 L CB -0.550 41.528 42.059 0.032 0.000 0.894 41 L HN 0.056 nan 8.230 nan 0.000 0.432 42 L N -1.018 120.234 121.223 0.049 0.000 2.046 42 L HA -0.206 4.139 4.340 0.009 0.000 0.208 42 L C 2.740 179.638 176.870 0.046 0.000 1.077 42 L CA 1.290 56.168 54.840 0.063 0.000 0.747 42 L CB -0.678 41.427 42.059 0.077 0.000 0.896 42 L HN 0.275 nan 8.230 nan 0.000 0.432 43 R N 1.045 121.564 120.500 0.031 0.000 2.096 43 R HA -0.139 4.207 4.340 0.009 0.000 0.235 43 R C 2.508 178.819 176.300 0.018 0.000 1.127 43 R CA 1.794 57.908 56.100 0.024 0.000 0.968 43 R CB -0.601 29.707 30.300 0.013 0.000 0.861 43 R HN 0.457 nan 8.270 nan 0.000 0.440 44 S N -1.211 114.498 115.700 0.015 0.000 2.555 44 S HA -0.093 4.383 4.470 0.009 0.000 0.230 44 S C 1.650 176.254 174.600 0.006 0.000 0.978 44 S CA 0.854 59.060 58.200 0.009 0.000 0.934 44 S CB 0.033 63.238 63.200 0.009 0.000 0.766 44 S HN 0.472 nan 8.310 nan 0.000 0.533 45 Q N 0.782 120.589 119.800 0.012 0.000 2.189 45 Q HA 0.161 4.506 4.340 0.009 0.000 0.223 45 Q C 1.224 177.217 176.000 -0.011 0.000 0.828 45 Q CA 0.517 56.323 55.803 0.005 0.000 0.967 45 Q CB 0.211 28.966 28.738 0.029 0.000 1.139 45 Q HN 0.763 nan 8.270 nan 0.000 0.497 46 T N -1.996 112.558 114.554 0.000 0.000 3.098 46 T HA -0.046 4.309 4.350 0.009 0.000 0.266 46 T C 0.764 175.432 174.700 -0.054 0.000 1.145 46 T CA 0.766 62.874 62.100 0.014 0.000 1.092 46 T CB -0.022 68.875 68.868 0.049 0.000 0.908 46 T HN 0.288 nan 8.240 nan 0.000 0.526 47 E N 0.221 120.342 120.200 -0.132 0.000 2.394 47 E HA 0.203 4.559 4.350 0.009 0.000 0.191 47 E C 1.155 177.460 176.600 -0.492 0.000 1.044 47 E CA -0.160 56.075 56.400 -0.275 0.000 0.939 47 E CB 0.306 29.939 29.700 -0.112 0.000 1.089 47 E HN 0.283 nan 8.360 nan 0.000 0.456 48 K N -0.702 119.426 120.400 -0.453 0.000 2.350 48 K HA 0.085 4.410 4.320 0.009 0.000 0.196 48 K C -0.224 176.208 176.600 -0.281 0.000 1.084 48 K CA 0.147 56.244 56.287 -0.316 0.000 0.967 48 K CB 0.425 32.855 32.500 -0.116 0.000 0.950 48 K HN 0.095 nan 8.250 nan 0.000 0.512 49 H N 0.411 119.492 119.070 0.019 0.000 2.819 49 H HA -0.157 4.404 4.556 0.008 0.000 0.315 49 H C -0.811 174.520 175.328 0.004 0.000 1.242 49 H CA 0.497 56.553 56.048 0.014 0.000 1.157 49 H CB -2.192 27.575 29.762 0.008 0.000 1.451 49 H HN 0.200 nan 8.280 nan 0.000 0.430 50 K N -0.208 120.241 120.400 0.082 0.000 2.180 50 K HA 0.492 4.818 4.320 0.009 0.000 0.251 50 K C 1.492 178.090 176.600 -0.004 0.000 1.014 50 K CA 0.272 56.577 56.287 0.029 0.000 0.913 50 K CB 0.762 33.271 32.500 0.015 0.000 1.008 50 K HN 0.235 nan 8.250 nan 0.000 0.490 51 A N 1.313 124.100 122.820 -0.055 0.000 1.873 51 A HA -0.163 4.163 4.320 0.009 0.000 0.218 51 A C 0.652 178.141 177.584 -0.159 0.000 1.193 51 A CA 1.219 53.196 52.037 -0.099 0.000 0.629 51 A CB -0.371 18.550 19.000 -0.130 0.000 0.826 51 A HN 0.685 nan 8.150 nan 0.000 0.447 52 c N 1.194 119.632 118.600 -0.270 0.000 2.264 52 c HA 0.582 5.157 4.570 0.009 0.000 0.322 52 c C 0.933 174.970 174.090 -0.087 0.000 1.210 52 c CA -0.787 55.275 56.329 -0.444 0.000 1.539 52 c CB -0.515 41.214 42.510 -1.303 0.000 2.167 52 c HN 0.602 nan 8.230 nan 0.000 0.463 53 S N 2.478 118.242 115.700 0.106 0.000 2.624 53 S HA 0.572 5.048 4.470 0.009 0.000 0.263 53 S C 0.535 175.397 174.600 0.438 0.000 1.287 53 S CA -0.265 58.072 58.200 0.227 0.000 0.990 53 S CB 0.609 63.912 63.200 0.171 0.000 0.950 53 S HN 0.994 nan 8.310 nan 0.000 0.561 54 G N -0.197 108.805 108.800 0.338 0.000 2.432 54 G HA2 0.461 4.427 3.960 0.009 0.000 0.239 54 G HA3 0.461 4.427 3.960 0.009 0.000 0.239 54 G C -0.137 174.941 174.900 0.297 0.000 1.291 54 G CA -0.024 45.280 45.100 0.340 0.000 0.863 54 G HN 1.543 nan 8.290 nan 0.000 0.560 55 V N -0.127 119.929 119.914 0.238 0.000 3.078 55 V HA 0.779 4.904 4.120 0.009 0.000 0.311 55 V C -1.007 175.250 176.094 0.271 0.000 1.138 55 V CA -1.633 60.776 62.300 0.182 0.000 1.007 55 V CB 2.219 34.050 31.823 0.013 0.000 1.045 55 V HN 0.855 nan 8.190 nan 0.000 0.432 56 W N 2.932 124.278 121.300 0.075 0.000 2.417 56 W HA 0.759 5.428 4.660 0.016 0.000 0.315 56 W C -1.767 174.810 176.519 0.097 0.000 1.045 56 W CA -0.028 57.365 57.345 0.079 0.000 1.221 56 W CB 1.647 31.115 29.460 0.013 0.000 1.309 56 W HN 0.958 nan 8.180 nan 0.000 0.453 57 D N 3.177 123.449 120.400 -0.214 0.000 2.736 57 D HA 0.203 4.848 4.640 0.009 0.000 0.223 57 D C -0.376 175.805 176.300 -0.197 0.000 1.231 57 D CA -0.278 53.626 54.000 -0.160 0.000 0.818 57 D CB 1.208 41.921 40.800 -0.145 0.000 1.587 57 D HN 0.591 nan 8.370 nan 0.000 0.463 58 N N 3.360 121.920 118.700 -0.232 0.000 2.725 58 N HA -0.174 4.572 4.740 0.009 0.000 0.251 58 N C -0.031 175.234 175.510 -0.407 0.000 1.031 58 N CA 0.538 53.435 53.050 -0.255 0.000 0.720 58 N CB -0.652 37.812 38.487 -0.040 0.000 0.930 58 N HN 0.516 nan 8.380 nan 0.000 0.543 59 I N -2.957 117.248 120.570 -0.608 0.000 6.395 59 I HA -0.295 3.881 4.170 0.009 0.000 0.126 59 I C -0.262 175.179 176.117 -1.128 0.000 1.812 59 I CA 1.430 62.298 61.300 -0.719 0.000 2.112 59 I CB -3.007 34.845 38.000 -0.246 0.000 3.457 59 I HN 0.348 nan 8.210 nan 0.000 0.192 60 T N 0.692 114.307 114.554 -1.565 0.000 2.956 60 T HA 0.364 4.719 4.350 0.009 0.000 0.312 60 T C -0.356 173.638 174.700 -1.178 0.000 1.151 60 T CA -0.398 61.007 62.100 -1.159 0.000 1.024 60 T CB 2.783 71.133 68.868 -0.863 0.000 1.140 60 T HN 0.319 nan 8.240 nan 0.000 0.473 61 c N 3.438 121.609 118.600 -0.715 0.000 2.435 61 c HA 0.687 5.262 4.570 0.009 0.000 0.375 61 c C -0.997 172.698 174.090 -0.658 0.000 1.281 61 c CA -0.738 55.404 56.329 -0.311 0.000 1.963 61 c CB -0.914 41.599 42.510 0.005 0.000 2.490 61 c HN 0.896 nan 8.230 nan 0.000 0.557 62 W N 7.098 128.303 121.300 -0.159 0.000 2.336 62 W HA 0.478 5.148 4.660 0.016 0.000 0.315 62 W C 0.522 177.014 176.519 -0.044 0.000 1.016 62 W CA -0.704 56.483 57.345 -0.264 0.000 1.318 62 W CB 0.497 29.519 29.460 -0.731 0.000 1.247 62 W HN 0.716 nan 8.180 nan 0.000 0.414 63 R N 2.659 123.271 120.500 0.187 0.000 2.756 63 R HA 0.289 4.635 4.340 0.009 0.000 0.264 63 R C -2.236 174.304 176.300 0.400 0.000 1.026 63 R CA -1.209 55.028 56.100 0.230 0.000 1.121 63 R CB -0.344 30.049 30.300 0.155 0.000 0.999 63 R HN 0.092 nan 8.270 nan 0.000 0.449 64 P HA 0.103 nan 4.420 nan 0.000 0.268 64 P C -1.145 176.284 177.300 0.216 0.000 1.208 64 P CA 0.099 63.376 63.100 0.295 0.000 0.777 64 P CB 1.011 32.813 31.700 0.170 0.000 0.875 65 A N 1.891 124.764 122.820 0.088 0.000 2.610 65 A HA 0.594 4.919 4.320 0.009 0.000 0.291 65 A C -1.268 176.244 177.584 -0.120 0.000 1.086 65 A CA -0.682 51.353 52.037 -0.004 0.000 0.677 65 A CB 1.160 20.160 19.000 0.001 0.000 1.278 65 A HN 0.489 nan 8.150 nan 0.000 0.414 66 N N -0.001 118.648 118.700 -0.084 0.000 2.404 66 N HA 0.523 5.268 4.740 0.009 0.000 0.297 66 N C 0.089 175.536 175.510 -0.106 0.000 1.163 66 N CA -0.280 52.716 53.050 -0.089 0.000 0.864 66 N CB 1.779 40.243 38.487 -0.039 0.000 1.247 66 N HN 0.965 nan 8.380 nan 0.000 0.510 67 V N -1.429 118.424 119.914 -0.101 0.000 2.720 67 V HA 0.284 4.410 4.120 0.009 0.000 0.307 67 V C 1.392 177.455 176.094 -0.051 0.000 1.071 67 V CA 0.591 62.838 62.300 -0.089 0.000 1.199 67 V CB -0.281 31.500 31.823 -0.070 0.000 0.900 67 V HN 1.025 nan 8.190 nan 0.000 0.494 68 G N 2.213 110.990 108.800 -0.039 0.000 2.225 68 G HA2 -0.218 3.748 3.960 0.009 0.000 0.254 68 G HA3 -0.218 3.748 3.960 0.009 0.000 0.254 68 G C 0.070 174.980 174.900 0.015 0.000 0.988 68 G CA 0.372 45.467 45.100 -0.008 0.000 0.625 68 G HN 0.971 nan 8.290 nan 0.000 0.527 69 E N 0.745 120.952 120.200 0.011 0.000 2.343 69 E HA 0.503 4.859 4.350 0.009 0.000 0.269 69 E C -0.428 176.237 176.600 0.107 0.000 1.047 69 E CA 0.207 56.639 56.400 0.053 0.000 0.874 69 E CB 0.870 30.600 29.700 0.049 0.000 1.033 69 E HN 0.127 nan 8.360 nan 0.000 0.409 70 T N 1.686 116.326 114.554 0.144 0.000 2.809 70 T HA 0.300 4.655 4.350 0.009 0.000 0.284 70 T C -0.557 174.266 174.700 0.204 0.000 0.992 70 T CA -0.593 61.628 62.100 0.203 0.000 0.957 70 T CB 1.120 70.110 68.868 0.202 0.000 0.942 70 T HN 0.095 nan 8.240 nan 0.000 0.439 71 V N 4.075 124.157 119.914 0.280 0.000 2.394 71 V HA 0.545 4.671 4.120 0.009 0.000 0.282 71 V C 0.211 176.448 176.094 0.238 0.000 1.031 71 V CA -0.455 62.015 62.300 0.283 0.000 0.881 71 V CB 1.587 33.677 31.823 0.445 0.000 0.982 71 V HN 0.967 nan 8.190 nan 0.000 0.451 72 T N 4.705 119.333 114.554 0.123 0.000 2.841 72 T HA 0.674 5.029 4.350 0.009 0.000 0.285 72 T C -0.496 174.187 174.700 -0.028 0.000 0.991 72 T CA -0.461 61.667 62.100 0.046 0.000 0.966 72 T CB 1.628 70.502 68.868 0.011 0.000 0.962 72 T HN 0.726 nan 8.240 nan 0.000 0.438 73 V N 1.242 121.093 119.914 -0.104 0.000 3.040 73 V HA 0.865 4.991 4.120 0.009 0.000 0.312 73 V C -2.934 173.067 176.094 -0.156 0.000 1.115 73 V CA -3.156 59.036 62.300 -0.180 0.000 0.998 73 V CB 1.965 33.572 31.823 -0.360 0.000 1.042 73 V HN 0.523 nan 8.190 nan 0.000 0.433 74 P HA 0.238 nan 4.420 nan 0.000 0.272 74 P C 0.004 177.227 177.300 -0.128 0.000 1.230 74 P CA -0.203 62.830 63.100 -0.112 0.000 0.788 74 P CB 0.473 32.129 31.700 -0.073 0.000 0.949 75 c N 2.748 121.261 118.600 -0.145 0.000 2.702 75 c HA 0.098 4.674 4.570 0.009 0.000 0.411 75 c C -1.728 172.377 174.090 0.026 0.000 1.286 75 c CA -0.390 55.853 56.329 -0.143 0.000 1.979 75 c CB -1.367 40.867 42.510 -0.461 0.000 2.728 75 c HN 0.506 nan 8.230 nan 0.000 0.652 76 P HA 0.095 nan 4.420 nan 0.000 0.267 76 P C 0.419 177.842 177.300 0.205 0.000 1.209 76 P CA 0.223 63.390 63.100 0.112 0.000 0.763 76 P CB 0.338 32.093 31.700 0.092 0.000 0.816 77 K N 2.645 123.103 120.400 0.096 0.000 2.283 77 K HA -0.069 4.256 4.320 0.009 0.000 0.202 77 K C 1.515 178.138 176.600 0.039 0.000 1.048 77 K CA 0.690 57.050 56.287 0.121 0.000 0.948 77 K CB -0.778 31.764 32.500 0.069 0.000 0.742 77 K HN 0.177 nan 8.250 nan 0.000 0.458 78 V N 0.975 120.828 119.914 -0.101 0.000 2.469 78 V HA -0.185 3.940 4.120 0.009 0.000 0.251 78 V C 0.696 176.622 176.094 -0.280 0.000 1.064 78 V CA 1.488 63.650 62.300 -0.231 0.000 1.066 78 V CB -0.501 31.038 31.823 -0.473 0.000 0.667 78 V HN 0.337 nan 8.190 nan 0.000 0.461 79 F N 0.232 120.133 119.950 -0.081 0.000 2.668 79 F HA 0.339 4.872 4.527 0.009 0.000 0.297 79 F C 2.087 177.531 175.800 -0.593 0.000 1.124 79 F CA 0.056 57.939 58.000 -0.195 0.000 1.353 79 F CB -0.827 38.099 39.000 -0.124 0.000 0.992 79 F HN 0.029 nan 8.300 nan 0.000 0.524 80 S N 0.257 115.831 115.700 -0.211 0.000 2.407 80 S HA -0.228 4.248 4.470 0.009 0.000 0.235 80 S C 1.940 176.441 174.600 -0.166 0.000 1.036 80 S CA 1.396 59.505 58.200 -0.151 0.000 1.013 80 S CB -0.219 63.011 63.200 0.050 0.000 0.820 80 S HN 0.467 nan 8.310 nan 0.000 0.476 81 N N 0.203 118.790 118.700 -0.189 0.000 2.512 81 N HA 0.062 4.807 4.740 0.009 0.000 0.183 81 N C 0.380 175.568 175.510 -0.536 0.000 1.073 81 N CA 0.681 53.515 53.050 -0.361 0.000 0.911 81 N CB -0.073 38.135 38.487 -0.466 0.000 0.964 81 N HN 0.443 nan 8.380 nan 0.000 0.447 82 F N -0.855 118.974 119.950 -0.203 0.000 2.678 82 F HA 0.244 4.779 4.527 0.012 0.000 0.305 82 F C -0.064 175.635 175.800 -0.168 0.000 1.090 82 F CA -0.549 57.294 58.000 -0.260 0.000 1.272 82 F CB 0.023 38.781 39.000 -0.404 0.000 1.060 82 F HN -0.180 nan 8.300 nan 0.000 0.576 83 Y N 0.450 120.825 120.300 0.125 0.000 2.310 83 Y HA 0.272 4.826 4.550 0.008 0.000 0.326 83 Y C 1.494 177.399 175.900 0.008 0.000 1.151 83 Y CA -1.973 56.165 58.100 0.064 0.000 1.195 83 Y CB 0.965 39.468 38.460 0.071 0.000 1.210 83 Y HN -0.057 nan 8.280 nan 0.000 0.483 84 S N 0.660 116.459 115.700 0.165 0.000 2.577 84 S HA 0.271 4.747 4.470 0.009 0.000 0.219 84 S C -0.206 174.427 174.600 0.054 0.000 0.962 84 S CA -0.405 57.840 58.200 0.075 0.000 0.921 84 S CB -0.545 62.677 63.200 0.038 0.000 0.789 84 S HN 0.724 nan 8.310 nan 0.000 0.497 85 K N -0.880 119.558 120.400 0.063 0.000 2.660 85 K HA 0.637 4.962 4.320 0.009 0.000 0.285 85 K C -1.548 175.043 176.600 -0.015 0.000 0.997 85 K CA -0.958 55.337 56.287 0.014 0.000 0.861 85 K CB 0.683 33.172 32.500 -0.019 0.000 1.469 85 K HN -0.003 nan 8.250 nan 0.000 0.395 86 A N 1.078 123.886 122.820 -0.020 0.000 2.354 86 A HA 0.634 4.959 4.320 0.009 0.000 0.281 86 A C 0.198 177.722 177.584 -0.099 0.000 1.174 86 A CA 0.474 52.484 52.037 -0.045 0.000 0.828 86 A CB -0.012 18.979 19.000 -0.014 0.000 1.099 86 A HN 0.813 nan 8.150 nan 0.000 0.516 87 G N 1.788 110.479 108.800 -0.182 0.000 2.569 87 G HA2 0.603 4.569 3.960 0.009 0.000 0.300 87 G HA3 0.603 4.569 3.960 0.009 0.000 0.300 87 G C -0.966 173.829 174.900 -0.174 0.000 1.269 87 G CA -0.747 44.239 45.100 -0.190 0.000 0.959 87 G HN 0.687 nan 8.290 nan 0.000 0.478 88 N N -0.710 117.908 118.700 -0.136 0.000 2.312 88 N HA 0.596 5.341 4.740 0.009 0.000 0.296 88 N C -0.762 174.681 175.510 -0.113 0.000 1.193 88 N CA -0.421 52.559 53.050 -0.116 0.000 0.773 88 N CB 2.691 41.130 38.487 -0.081 0.000 1.435 88 N HN 0.661 nan 8.380 nan 0.000 0.484 89 I N -2.257 118.262 120.570 -0.086 0.000 2.785 89 I HA 0.685 4.860 4.170 0.009 0.000 0.302 89 I C -0.500 175.619 176.117 0.004 0.000 1.069 89 I CA -0.657 60.616 61.300 -0.045 0.000 1.045 89 I CB 2.218 40.266 38.000 0.080 0.000 1.236 89 I HN 0.167 nan 8.210 nan 0.000 0.429 90 S N 2.720 118.260 115.700 -0.266 0.000 2.595 90 S HA 0.649 5.125 4.470 0.009 0.000 0.281 90 S C -0.927 173.265 174.600 -0.680 0.000 1.117 90 S CA -0.948 56.989 58.200 -0.439 0.000 0.873 90 S CB 2.333 64.971 63.200 -0.937 0.000 1.108 90 S HN 0.580 nan 8.310 nan 0.000 0.477 91 K N 1.202 121.383 120.400 -0.364 0.000 2.469 91 K HA 0.465 4.790 4.320 0.009 0.000 0.254 91 K C -1.429 175.339 176.600 0.281 0.000 0.939 91 K CA -0.949 55.243 56.287 -0.158 0.000 0.812 91 K CB 1.555 33.723 32.500 -0.552 0.000 1.301 91 K HN 0.453 nan 8.250 nan 0.000 0.433 92 N N 0.952 119.892 118.700 0.400 0.000 2.430 92 N HA 0.204 4.949 4.740 0.009 0.000 0.292 92 N C -1.001 174.629 175.510 0.200 0.000 1.051 92 N CA -0.420 52.810 53.050 0.299 0.000 0.917 92 N CB 1.657 40.274 38.487 0.216 0.000 1.164 92 N HN 0.474 nan 8.380 nan 0.000 0.484 93 c N 2.623 121.226 118.600 0.005 0.000 2.325 93 c HA 0.633 5.208 4.570 0.009 0.000 0.347 93 c C 0.775 174.770 174.090 -0.158 0.000 1.263 93 c CA -0.166 55.986 56.329 -0.296 0.000 1.806 93 c CB -1.412 40.779 42.510 -0.533 0.000 2.405 93 c HN 0.807 nan 8.230 nan 0.000 0.537 94 T N 1.744 116.208 114.554 -0.150 0.000 2.910 94 T HA 0.422 4.778 4.350 0.009 0.000 0.287 94 T C 0.907 175.541 174.700 -0.110 0.000 1.050 94 T CA 0.066 62.110 62.100 -0.095 0.000 1.011 94 T CB 1.288 70.124 68.868 -0.053 0.000 1.195 94 T HN 0.835 nan 8.240 nan 0.000 0.540 95 S N -0.794 114.861 115.700 -0.076 0.000 2.595 95 S HA -0.035 4.440 4.470 0.009 0.000 0.235 95 S C 0.746 175.310 174.600 -0.060 0.000 0.974 95 S CA 0.498 58.657 58.200 -0.068 0.000 0.942 95 S CB -0.455 62.716 63.200 -0.048 0.000 0.766 95 S HN 0.713 nan 8.310 nan 0.000 0.536 96 D N 1.111 121.477 120.400 -0.057 0.000 2.369 96 D HA 0.361 5.006 4.640 0.009 0.000 0.211 96 D C 1.140 177.413 176.300 -0.045 0.000 1.077 96 D CA 0.881 54.857 54.000 -0.040 0.000 0.842 96 D CB 0.892 41.677 40.800 -0.024 0.000 0.947 96 D HN 0.586 nan 8.370 nan 0.000 0.509 97 G N 0.324 109.070 108.800 -0.090 0.000 2.352 97 G HA2 -0.168 3.797 3.960 0.009 0.000 0.324 97 G HA3 -0.168 3.797 3.960 0.009 0.000 0.324 97 G C -1.376 173.457 174.900 -0.113 0.000 1.249 97 G CA -0.876 44.150 45.100 -0.123 0.000 1.053 97 G HN 0.132 nan 8.290 nan 0.000 0.492 98 W N 1.818 123.096 121.300 -0.037 0.000 2.190 98 W HA 0.491 5.155 4.660 0.006 0.000 0.330 98 W C 1.445 177.916 176.519 -0.080 0.000 1.299 98 W CA 0.349 57.650 57.345 -0.074 0.000 1.215 98 W CB 1.156 30.543 29.460 -0.121 0.000 1.147 98 W HN 0.825 nan 8.180 nan 0.000 0.563 99 S N 1.846 117.688 115.700 0.236 0.000 2.624 99 S HA 0.239 4.715 4.470 0.009 0.000 0.263 99 S C 0.131 174.755 174.600 0.040 0.000 1.287 99 S CA -0.980 57.291 58.200 0.119 0.000 0.990 99 S CB 0.910 64.199 63.200 0.148 0.000 0.950 99 S HN 0.430 nan 8.310 nan 0.000 0.561 100 E N 1.273 121.487 120.200 0.023 0.000 2.422 100 E HA 0.159 4.515 4.350 0.009 0.000 0.260 100 E C 0.036 176.625 176.600 -0.018 0.000 1.108 100 E CA 0.208 56.594 56.400 -0.023 0.000 0.943 100 E CB 0.240 29.946 29.700 0.010 0.000 0.961 100 E HN 0.691 nan 8.360 nan 0.000 0.443 101 T N 2.912 117.392 114.554 -0.124 0.000 2.916 101 T HA 0.298 4.653 4.350 0.009 0.000 0.303 101 T C 0.003 174.735 174.700 0.054 0.000 1.025 101 T CA 0.096 62.094 62.100 -0.169 0.000 1.142 101 T CB -0.249 68.526 68.868 -0.154 0.000 0.947 101 T HN 0.311 nan 8.240 nan 0.000 0.544 102 F N 1.666 121.587 119.950 -0.048 0.000 2.578 102 F HA 0.739 5.263 4.527 -0.005 0.000 0.311 102 F C -3.108 172.698 175.800 0.011 0.000 1.094 102 F CA -3.470 54.522 58.000 -0.013 0.000 0.923 102 F CB 0.437 39.427 39.000 -0.016 0.000 1.230 102 F HN 0.277 nan 8.300 nan 0.000 0.450 103 P HA 0.137 nan 4.420 nan 0.000 0.272 103 P C -1.037 176.312 177.300 0.083 0.000 1.254 103 P CA -0.263 62.923 63.100 0.144 0.000 0.795 103 P CB 0.401 32.148 31.700 0.077 0.000 1.022 104 D N -1.080 119.369 120.400 0.081 0.000 2.400 104 D HA -0.073 4.572 4.640 0.009 0.000 0.238 104 D C 0.877 177.228 176.300 0.086 0.000 1.157 104 D CA -0.330 53.722 54.000 0.086 0.000 0.889 104 D CB -0.037 40.810 40.800 0.079 0.000 1.199 104 D HN 0.278 nan 8.370 nan 0.000 0.436 105 F N 2.034 121.972 119.950 -0.020 0.000 2.087 105 F HA -0.284 4.239 4.527 -0.005 0.000 0.299 105 F C 1.826 177.621 175.800 -0.009 0.000 1.100 105 F CA 1.694 59.676 58.000 -0.030 0.000 1.226 105 F CB -0.273 38.695 39.000 -0.053 0.000 0.983 105 F HN 0.263 nan 8.300 nan 0.000 0.479 106 V N 0.491 120.452 119.914 0.079 0.000 2.343 106 V HA -0.286 3.840 4.120 0.009 0.000 0.247 106 V C 2.090 178.165 176.094 -0.032 0.000 1.051 106 V CA 2.286 64.612 62.300 0.043 0.000 1.036 106 V CB -0.657 31.258 31.823 0.154 0.000 0.654 106 V HN 0.373 nan 8.190 nan 0.000 0.451 107 D N 0.150 120.537 120.400 -0.022 0.000 2.137 107 D HA -0.033 4.612 4.640 0.009 0.000 0.202 107 D C 2.239 178.491 176.300 -0.080 0.000 0.970 107 D CA 1.478 55.462 54.000 -0.027 0.000 0.837 107 D CB -0.112 40.690 40.800 0.004 0.000 0.981 107 D HN 0.424 nan 8.370 nan 0.000 0.475 108 A N 0.333 123.082 122.820 -0.117 0.000 1.933 108 A HA -0.147 4.178 4.320 0.009 0.000 0.218 108 A C 2.315 179.749 177.584 -0.250 0.000 1.175 108 A CA 1.134 53.083 52.037 -0.147 0.000 0.628 108 A CB -0.523 18.396 19.000 -0.135 0.000 0.814 108 A HN 0.348 nan 8.150 nan 0.000 0.444 109 c N -1.698 116.666 118.600 -0.393 0.000 2.780 109 c HA 0.478 5.053 4.570 0.009 0.000 0.267 109 c C 1.788 175.659 174.090 -0.365 0.000 1.266 109 c CA -0.140 55.820 56.329 -0.616 0.000 1.709 109 c CB -0.836 41.041 42.510 -1.055 0.000 1.975 109 c HN 1.076 nan 8.230 nan 0.000 0.582 110 G N 0.858 109.568 108.800 -0.151 0.000 2.295 110 G HA2 -0.313 3.652 3.960 0.009 0.000 0.287 110 G HA3 -0.313 3.652 3.960 0.009 0.000 0.287 110 G C -0.185 174.789 174.900 0.124 0.000 1.055 110 G CA 0.220 45.315 45.100 -0.008 0.000 0.922 110 G HN 0.699 nan 8.290 nan 0.000 0.503 111 Y N 1.566 121.881 120.300 0.025 0.000 2.335 111 Y HA 0.517 5.073 4.550 0.010 0.000 0.331 111 Y C 0.589 176.539 175.900 0.082 0.000 1.094 111 Y CA 0.066 58.250 58.100 0.141 0.000 1.253 111 Y CB 1.067 39.581 38.460 0.089 0.000 1.203 111 Y HN 0.814 nan 8.280 nan 0.000 0.508 112 S N 4.740 120.076 115.700 -0.607 0.000 2.565 112 S HA 0.368 4.844 4.470 0.009 0.000 0.269 112 S C -1.930 172.358 174.600 -0.520 0.000 1.153 112 S CA -1.156 56.758 58.200 -0.477 0.000 0.835 112 S CB 1.964 65.080 63.200 -0.140 0.000 1.122 112 S HN 0.715 nan 8.310 nan 0.000 0.462 113 D N 1.825 122.048 120.400 -0.294 0.000 2.505 113 D HA 0.581 5.227 4.640 0.009 0.000 0.249 113 D C -1.862 174.426 176.300 -0.020 0.000 1.082 113 D CA -0.905 53.027 54.000 -0.114 0.000 0.839 113 D CB 1.731 42.440 40.800 -0.153 0.000 1.317 113 D HN 0.627 nan 8.370 nan 0.000 0.497 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.113 63.100 0.022 0.000 0.800 114 P CB 0.000 31.717 31.700 0.029 0.000 0.726