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 1vcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPE 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 1.472 121.854 120.400 -0.031 0.000 2.304 2 D HA 0.509 5.149 4.640 -0.000 0.000 0.247 2 D C -0.686 175.456 176.300 -0.263 0.000 1.089 2 D CA -0.023 53.860 54.000 -0.196 0.000 0.910 2 D CB 2.507 43.150 40.800 -0.263 0.000 1.199 2 D HN 0.226 nan 8.370 nan 0.000 0.426 3 V N 2.191 121.844 119.914 -0.435 0.000 2.769 3 V HA 0.410 4.530 4.120 -0.000 0.000 0.312 3 V C -1.136 174.611 176.094 -0.579 0.000 1.061 3 V CA -0.660 61.482 62.300 -0.263 0.000 0.931 3 V CB 1.717 33.499 31.823 -0.067 0.000 1.010 3 V HN 0.328 nan 8.190 nan 0.000 0.433 4 F N 5.557 125.535 119.950 0.046 0.000 2.449 4 F HA 0.682 5.209 4.527 -0.000 0.000 0.342 4 F C -0.001 175.814 175.800 0.024 0.000 1.127 4 F CA -0.466 57.560 58.000 0.044 0.000 0.975 4 F CB 1.302 40.347 39.000 0.075 0.000 1.146 4 F HN 0.127 nan 8.300 nan 0.000 0.444 5 L N 3.346 124.606 121.223 0.062 0.000 2.303 5 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 5 L C -0.589 176.232 176.870 -0.082 0.000 1.011 5 L CA -1.015 53.798 54.840 -0.046 0.000 0.818 5 L CB 2.304 44.238 42.059 -0.209 0.000 1.326 5 L HN 0.615 nan 8.230 nan 0.000 0.435 6 M N 2.554 122.041 119.600 -0.189 0.000 1.996 6 M HA 0.465 4.945 4.480 -0.000 0.000 0.268 6 M C -1.410 174.733 176.300 -0.262 0.000 0.888 6 M CA -0.230 54.830 55.300 -0.400 0.000 0.939 6 M CB 0.818 33.172 32.600 -0.410 0.000 1.736 6 M HN 0.414 nan 8.290 nan 0.000 0.407 7 I N 4.602 125.035 120.570 -0.230 0.000 2.436 7 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 7 I C 0.009 176.033 176.117 -0.155 0.000 1.083 7 I CA 0.067 61.266 61.300 -0.169 0.000 1.372 7 I CB 0.297 38.209 38.000 -0.146 0.000 1.408 7 I HN 0.603 nan 8.210 nan 0.000 0.516 8 R N 6.544 126.962 120.500 -0.135 0.000 2.599 8 R HA 0.719 5.059 4.340 -0.000 0.000 0.295 8 R C -0.591 175.634 176.300 -0.124 0.000 0.963 8 R CA -0.958 55.066 56.100 -0.126 0.000 0.883 8 R CB 2.671 32.888 30.300 -0.139 0.000 1.171 8 R HN 0.574 nan 8.270 nan 0.000 0.450 9 R N 1.698 122.134 120.500 -0.107 0.000 2.523 9 R HA 0.151 4.491 4.340 -0.000 0.000 0.278 9 R C -1.448 174.883 176.300 0.053 0.000 1.150 9 R CA -0.708 55.343 56.100 -0.082 0.000 0.987 9 R CB 0.746 30.887 30.300 -0.265 0.000 1.232 9 R HN 0.784 nan 8.270 nan 0.000 0.424 10 H N 4.101 123.107 119.070 -0.107 0.000 2.581 10 H HA -0.167 4.389 4.556 -0.000 0.000 0.308 10 H C -0.069 175.243 175.328 -0.026 0.000 0.924 10 H CA 1.509 57.521 56.048 -0.060 0.000 1.005 10 H CB -0.598 29.143 29.762 -0.035 0.000 1.612 10 H HN 0.858 nan 8.280 nan 0.000 0.332 11 K N -1.535 118.904 120.400 0.066 0.000 3.290 11 K HA -0.267 4.053 4.320 -0.000 0.000 0.309 11 K C 0.096 176.761 176.600 0.110 0.000 1.207 11 K CA 1.696 58.039 56.287 0.093 0.000 0.939 11 K CB -0.969 31.586 32.500 0.091 0.000 1.230 11 K HN 0.570 nan 8.250 nan 0.000 0.428 12 T N 0.512 115.115 114.554 0.081 0.000 2.859 12 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 12 T C -0.235 174.488 174.700 0.038 0.000 1.005 12 T CA -0.310 61.828 62.100 0.064 0.000 1.025 12 T CB 2.038 70.925 68.868 0.032 0.000 0.977 12 T HN 0.195 nan 8.240 nan 0.000 0.458 13 T N 2.841 117.428 114.554 0.055 0.000 3.395 13 T HA 0.544 4.894 4.350 -0.000 0.000 0.330 13 T C -1.235 173.455 174.700 -0.016 0.000 1.076 13 T CA -0.640 61.457 62.100 -0.004 0.000 1.070 13 T CB 0.213 69.119 68.868 0.064 0.000 1.119 13 T HN 0.474 nan 8.240 nan 0.000 0.462 14 I N 4.836 125.351 120.570 -0.092 0.000 2.359 14 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 14 I C -0.704 175.329 176.117 -0.140 0.000 0.987 14 I CA -0.909 60.370 61.300 -0.035 0.000 1.225 14 I CB 1.224 39.209 38.000 -0.024 0.000 1.366 14 I HN 0.569 nan 8.210 nan 0.000 0.466 15 F N 4.380 124.348 119.950 0.031 0.000 2.404 15 F HA 0.522 5.049 4.527 -0.000 0.000 0.354 15 F C 0.541 176.360 175.800 0.032 0.000 1.122 15 F CA -0.184 57.842 58.000 0.043 0.000 1.080 15 F CB 1.694 40.726 39.000 0.053 0.000 1.131 15 F HN 0.339 nan 8.300 nan 0.000 0.471 16 T N 2.512 117.155 114.554 0.148 0.000 2.739 16 T HA 0.386 4.736 4.350 -0.000 0.000 0.303 16 T C -1.859 172.852 174.700 0.019 0.000 1.389 16 T CA -0.759 61.387 62.100 0.077 0.000 1.001 16 T CB 1.481 70.350 68.868 0.001 0.000 1.436 16 T HN 0.692 nan 8.240 nan 0.000 0.500 17 D N 0.428 120.786 120.400 -0.071 0.000 2.533 17 D HA 0.780 5.420 4.640 -0.000 0.000 0.247 17 D C -0.677 175.485 176.300 -0.230 0.000 1.056 17 D CA -0.797 53.039 54.000 -0.274 0.000 1.054 17 D CB 2.128 42.647 40.800 -0.468 0.000 1.400 17 D HN 0.943 nan 8.370 nan 0.000 0.533 18 A N -0.070 122.580 122.820 -0.284 0.000 2.515 18 A HA 0.453 4.773 4.320 -0.000 0.000 0.292 18 A C -1.391 176.088 177.584 -0.174 0.000 1.065 18 A CA -0.945 50.983 52.037 -0.182 0.000 0.641 18 A CB 1.252 20.161 19.000 -0.152 0.000 1.306 18 A HN 0.364 nan 8.150 nan 0.000 0.441 19 K N 0.704 121.041 120.400 -0.104 0.000 2.154 19 K HA 0.236 4.556 4.320 -0.000 0.000 0.264 19 K C 0.859 177.434 176.600 -0.041 0.000 1.008 19 K CA -0.237 56.008 56.287 -0.070 0.000 0.937 19 K CB 1.244 33.721 32.500 -0.038 0.000 1.002 19 K HN 0.879 nan 8.250 nan 0.000 0.469 20 E N 0.931 121.122 120.200 -0.015 0.000 2.204 20 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 20 E C 0.991 177.610 176.600 0.031 0.000 0.990 20 E CA 1.288 57.703 56.400 0.025 0.000 0.821 20 E CB 0.293 30.014 29.700 0.035 0.000 0.750 20 E HN 0.596 nan 8.360 nan 0.000 0.477 21 S N -0.437 115.272 115.700 0.016 0.000 2.558 21 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 21 S C 0.957 175.568 174.600 0.018 0.000 0.975 21 S CA -0.028 58.183 58.200 0.019 0.000 0.912 21 S CB 0.315 63.523 63.200 0.014 0.000 0.776 21 S HN 0.109 nan 8.310 nan 0.000 0.526 22 S N 2.471 118.175 115.700 0.008 0.000 2.576 22 S HA 0.359 4.829 4.470 -0.000 0.000 0.272 22 S C 0.389 175.004 174.600 0.024 0.000 1.352 22 S CA 0.117 58.320 58.200 0.004 0.000 1.021 22 S CB 0.313 63.496 63.200 -0.028 0.000 0.887 22 S HN 0.685 nan 8.310 nan 0.000 0.542 23 T N 0.806 115.383 114.554 0.038 0.000 2.925 23 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 23 T C 1.315 176.048 174.700 0.055 0.000 1.021 23 T CA -0.764 61.375 62.100 0.065 0.000 1.042 23 T CB 1.133 70.064 68.868 0.106 0.000 1.037 23 T HN 0.388 nan 8.240 nan 0.000 0.481 24 V N 1.319 121.275 119.914 0.070 0.000 2.380 24 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 24 V C 2.047 178.163 176.094 0.037 0.000 1.063 24 V CA 2.156 64.483 62.300 0.045 0.000 1.055 24 V CB -1.220 30.642 31.823 0.066 0.000 0.657 24 V HN 0.894 nan 8.190 nan 0.000 0.455 25 F N 1.380 121.323 119.950 -0.012 0.000 2.134 25 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 25 F C 2.355 178.148 175.800 -0.013 0.000 1.097 25 F CA 2.015 60.009 58.000 -0.011 0.000 1.264 25 F CB -0.261 38.734 39.000 -0.008 0.000 1.001 25 F HN 0.255 nan 8.300 nan 0.000 0.479 26 E N 0.276 120.417 120.200 -0.097 0.000 2.204 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 26 E C 2.372 178.850 176.600 -0.203 0.000 0.990 26 E CA 1.005 57.309 56.400 -0.161 0.000 0.821 26 E CB -0.315 29.375 29.700 -0.018 0.000 0.750 26 E HN 0.475 nan 8.360 nan 0.000 0.477 27 L N 0.942 122.063 121.223 -0.170 0.000 2.109 27 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 27 L C 2.139 178.900 176.870 -0.182 0.000 1.086 27 L CA 1.219 55.964 54.840 -0.159 0.000 0.760 27 L CB -0.043 41.928 42.059 -0.147 0.000 0.910 27 L HN 0.061 nan 8.230 nan 0.000 0.437 28 K N -0.846 119.409 120.400 -0.242 0.000 2.147 28 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 28 K C 2.157 178.602 176.600 -0.258 0.000 1.049 28 K CA 0.743 56.894 56.287 -0.227 0.000 0.936 28 K CB 0.012 32.347 32.500 -0.275 0.000 0.722 28 K HN 0.172 nan 8.250 nan 0.000 0.446 29 R N 0.998 121.272 120.500 -0.377 0.000 2.070 29 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 29 R C 2.229 178.442 176.300 -0.145 0.000 1.137 29 R CA 1.271 57.203 56.100 -0.280 0.000 0.945 29 R CB -0.733 29.397 30.300 -0.284 0.000 0.845 29 R HN 0.269 nan 8.270 nan 0.000 0.430 30 I N 0.643 121.136 120.570 -0.128 0.000 2.264 30 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 30 I C 2.288 178.372 176.117 -0.054 0.000 1.111 30 I CA 1.121 62.374 61.300 -0.079 0.000 1.382 30 I CB -0.304 37.649 38.000 -0.079 0.000 1.060 30 I HN -0.081 nan 8.210 nan 0.000 0.418 31 V N 0.680 120.559 119.914 -0.059 0.000 2.427 31 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 31 V C 2.480 178.586 176.094 0.020 0.000 1.051 31 V CA 2.012 64.306 62.300 -0.010 0.000 1.048 31 V CB -0.653 31.172 31.823 0.005 0.000 0.666 31 V HN 0.500 nan 8.190 nan 0.000 0.456 32 E N 0.634 120.824 120.200 -0.016 0.000 2.058 32 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 32 E C 2.301 178.893 176.600 -0.012 0.000 0.997 32 E CA 1.570 57.960 56.400 -0.016 0.000 0.801 32 E CB -0.517 29.154 29.700 -0.048 0.000 0.746 32 E HN 0.555 nan 8.360 nan 0.000 0.450 33 G N 1.062 109.850 108.800 -0.020 0.000 2.442 33 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 33 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 33 G C 1.554 176.455 174.900 0.002 0.000 1.141 33 G CA 1.124 46.217 45.100 -0.012 0.000 0.763 33 G HN 0.264 nan 8.290 nan 0.000 0.554 34 I N -0.035 120.542 120.570 0.011 0.000 2.188 34 I HA 0.037 4.207 4.170 -0.000 0.000 0.237 34 I C 2.152 178.294 176.117 0.042 0.000 1.073 34 I CA 0.698 62.014 61.300 0.026 0.000 1.359 34 I CB -0.197 37.821 38.000 0.029 0.000 1.083 34 I HN 0.012 nan 8.210 nan 0.000 0.412 35 L N 1.123 122.390 121.223 0.072 0.000 2.627 35 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 35 L C -0.138 176.752 176.870 0.033 0.000 1.150 35 L CA -0.068 54.836 54.840 0.106 0.000 0.917 35 L CB -0.372 41.849 42.059 0.271 0.000 1.104 35 L HN 0.223 nan 8.230 nan 0.000 0.445 36 K N 2.147 122.548 120.400 0.002 0.000 4.838 36 K HA -0.166 4.154 4.320 -0.000 0.000 0.300 36 K C -0.593 175.944 176.600 -0.104 0.000 0.861 36 K CA 0.825 57.088 56.287 -0.040 0.000 0.929 36 K CB -1.126 31.350 32.500 -0.039 0.000 1.772 36 K HN 0.315 nan 8.250 nan 0.000 0.422 37 R N 0.146 120.587 120.500 -0.099 0.000 2.523 37 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 37 R C -2.783 173.470 176.300 -0.078 0.000 1.150 37 R CA -2.022 53.969 56.100 -0.182 0.000 0.987 37 R CB 1.879 31.938 30.300 -0.401 0.000 1.232 37 R HN -0.019 nan 8.270 nan 0.000 0.424 38 P HA 0.104 nan 4.420 nan 0.000 0.268 38 P C -1.835 175.470 177.300 0.008 0.000 1.205 38 P CA -0.973 62.115 63.100 -0.020 0.000 0.771 38 P CB 0.600 32.293 31.700 -0.011 0.000 0.858 39 P HA -0.271 nan 4.420 nan 0.000 0.218 39 P C 1.001 178.359 177.300 0.097 0.000 1.154 39 P CA 1.711 64.821 63.100 0.017 0.000 0.872 39 P CB -0.323 31.367 31.700 -0.016 0.000 0.790 40 D N -0.606 119.862 120.400 0.113 0.000 2.309 40 D HA -0.178 4.462 4.640 -0.000 0.000 0.212 40 D C 1.175 177.517 176.300 0.070 0.000 0.968 40 D CA 0.957 55.013 54.000 0.094 0.000 0.882 40 D CB -0.624 40.221 40.800 0.075 0.000 0.918 40 D HN 0.331 nan 8.370 nan 0.000 0.503 41 E N 0.118 120.353 120.200 0.059 0.000 2.474 41 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 41 E C 0.274 176.969 176.600 0.158 0.000 1.039 41 E CA -0.078 56.357 56.400 0.057 0.000 0.881 41 E CB 0.331 30.013 29.700 -0.030 0.000 0.970 41 E HN 0.576 nan 8.360 nan 0.000 0.486 42 Q N 0.280 120.187 119.800 0.178 0.000 2.394 42 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 42 Q C -0.656 175.419 176.000 0.124 0.000 1.089 42 Q CA -0.913 55.033 55.803 0.239 0.000 0.812 42 Q CB 2.052 30.965 28.738 0.292 0.000 1.353 42 Q HN -0.145 nan 8.270 nan 0.000 0.438 43 R N 1.609 122.178 120.500 0.115 0.000 2.534 43 R HA 0.557 4.897 4.340 -0.000 0.000 0.301 43 R C -0.999 175.318 176.300 0.028 0.000 0.961 43 R CA -0.650 55.467 56.100 0.027 0.000 0.871 43 R CB 1.679 31.999 30.300 0.034 0.000 1.170 43 R HN 0.559 nan 8.270 nan 0.000 0.446 44 L N 3.932 125.098 121.223 -0.094 0.000 2.322 44 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 44 L C -0.949 175.860 176.870 -0.102 0.000 1.014 44 L CA -0.827 54.007 54.840 -0.010 0.000 0.815 44 L CB 0.768 42.815 42.059 -0.020 0.000 1.247 44 L HN 0.478 nan 8.230 nan 0.000 0.421 45 Y N 1.438 121.749 120.300 0.018 0.000 2.602 45 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 45 Y C 0.054 176.009 175.900 0.092 0.000 1.114 45 Y CA -1.261 56.864 58.100 0.043 0.000 1.182 45 Y CB 1.454 39.924 38.460 0.016 0.000 1.305 45 Y HN 0.349 nan 8.280 nan 0.000 0.502 46 K N 1.649 122.204 120.400 0.259 0.000 2.723 46 K HA 0.200 4.520 4.320 -0.000 0.000 0.229 46 K C -1.525 175.145 176.600 0.116 0.000 1.022 46 K CA -0.274 56.130 56.287 0.194 0.000 1.045 46 K CB 0.112 32.682 32.500 0.117 0.000 1.227 46 K HN 0.792 nan 8.250 nan 0.000 0.516 47 D N 3.563 124.024 120.400 0.102 0.000 2.718 47 D HA -0.157 4.483 4.640 -0.000 0.000 0.242 47 D C -0.792 175.547 176.300 0.065 0.000 1.123 47 D CA 1.491 55.521 54.000 0.051 0.000 0.690 47 D CB -0.679 40.134 40.800 0.022 0.000 1.059 47 D HN 0.900 nan 8.370 nan 0.000 0.429 48 D N -1.153 119.312 120.400 0.108 0.000 3.017 48 D HA -0.218 4.422 4.640 -0.000 0.000 0.220 48 D C 0.127 176.554 176.300 0.211 0.000 1.141 48 D CA 1.265 55.351 54.000 0.143 0.000 0.848 48 D CB -1.037 39.794 40.800 0.050 0.000 1.102 48 D HN 0.528 nan 8.370 nan 0.000 0.427 49 Q N 0.723 120.656 119.800 0.221 0.000 2.347 49 Q HA 0.480 4.820 4.340 -0.000 0.000 0.265 49 Q C -0.835 175.182 176.000 0.029 0.000 1.024 49 Q CA -0.568 55.299 55.803 0.107 0.000 0.731 49 Q CB 0.913 29.681 28.738 0.049 0.000 1.245 49 Q HN 0.370 nan 8.270 nan 0.000 0.472 50 L N 4.752 125.919 121.223 -0.095 0.000 2.525 50 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 50 L C -0.705 176.060 176.870 -0.175 0.000 1.218 50 L CA 0.117 54.741 54.840 -0.360 0.000 0.878 50 L CB 0.386 42.254 42.059 -0.318 0.000 1.127 50 L HN 0.706 nan 8.230 nan 0.000 0.492 51 L N 4.047 125.167 121.223 -0.172 0.000 2.334 51 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 51 L C -0.287 176.558 176.870 -0.041 0.000 1.036 51 L CA -0.848 53.959 54.840 -0.054 0.000 0.807 51 L CB 1.360 43.426 42.059 0.012 0.000 1.231 51 L HN 0.509 nan 8.230 nan 0.000 0.438 52 D N 1.341 121.737 120.400 -0.007 0.000 2.264 52 D HA 0.052 4.692 4.640 -0.000 0.000 0.250 52 D C 0.139 176.463 176.300 0.039 0.000 1.113 52 D CA -0.239 53.765 54.000 0.007 0.000 0.871 52 D CB 1.919 42.721 40.800 0.004 0.000 1.167 52 D HN 0.517 nan 8.370 nan 0.000 0.447 53 D N 1.611 122.049 120.400 0.062 0.000 2.221 53 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 53 D C 1.982 178.349 176.300 0.113 0.000 0.982 53 D CA 0.862 54.942 54.000 0.133 0.000 0.857 53 D CB 0.055 40.972 40.800 0.195 0.000 0.934 53 D HN 0.588 nan 8.370 nan 0.000 0.475 54 G N -0.491 108.339 108.800 0.050 0.000 2.777 54 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.211 54 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.211 54 G C 0.703 175.626 174.900 0.039 0.000 1.149 54 G CA -0.088 45.031 45.100 0.031 0.000 0.785 54 G HN 0.030 nan 8.290 nan 0.000 0.536 55 K N 1.877 122.304 120.400 0.045 0.000 2.270 55 K HA 0.223 4.543 4.320 -0.000 0.000 0.276 55 K C 0.645 177.282 176.600 0.062 0.000 1.023 55 K CA -0.069 56.245 56.287 0.045 0.000 0.955 55 K CB 0.979 33.504 32.500 0.043 0.000 0.975 55 K HN 0.246 nan 8.250 nan 0.000 0.471 56 T N -0.864 113.724 114.554 0.057 0.000 2.882 56 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 56 T C 1.842 176.604 174.700 0.104 0.000 1.014 56 T CA -0.733 61.406 62.100 0.065 0.000 1.049 56 T CB 0.570 69.468 68.868 0.049 0.000 1.001 56 T HN 0.428 nan 8.240 nan 0.000 0.525 57 L N 1.522 122.822 121.223 0.127 0.000 2.083 57 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 57 L C 3.014 180.037 176.870 0.255 0.000 1.083 57 L CA 1.574 56.577 54.840 0.271 0.000 0.752 57 L CB -1.322 40.832 42.059 0.157 0.000 0.899 57 L HN 1.008 nan 8.230 nan 0.000 0.433 58 G N 0.236 109.116 108.800 0.132 0.000 2.491 58 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 58 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 58 G C 1.386 176.309 174.900 0.039 0.000 1.180 58 G CA 0.869 46.017 45.100 0.080 0.000 0.774 58 G HN 0.453 nan 8.290 nan 0.000 0.562 59 E N -0.476 119.747 120.200 0.037 0.000 2.118 59 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 59 E C 2.363 178.953 176.600 -0.017 0.000 0.992 59 E CA 1.022 57.428 56.400 0.010 0.000 0.804 59 E CB -0.283 29.428 29.700 0.019 0.000 0.741 59 E HN 0.416 nan 8.360 nan 0.000 0.458 60 C N 0.272 119.577 119.300 0.009 0.000 2.511 60 C HA 0.137 4.597 4.460 -0.000 0.000 0.277 60 C C 1.742 176.535 174.990 -0.329 0.000 1.451 60 C CA 0.552 59.534 59.018 -0.060 0.000 1.735 60 C CB -1.361 26.453 27.740 0.124 0.000 1.704 60 C HN 0.751 nan 8.230 nan 0.000 0.571 61 G N -0.478 108.154 108.800 -0.279 0.000 2.176 61 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 61 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 61 G C -0.148 174.475 174.900 -0.462 0.000 0.986 61 G CA -0.475 44.404 45.100 -0.368 0.000 0.643 61 G HN 0.427 nan 8.290 nan 0.000 0.522 62 F N 2.848 122.803 119.950 0.008 0.000 2.375 62 F HA 0.585 5.112 4.527 0.000 0.000 0.362 62 F C 1.088 176.895 175.800 0.013 0.000 1.129 62 F CA 0.133 58.139 58.000 0.011 0.000 1.154 62 F CB 1.086 40.087 39.000 0.000 0.000 1.205 62 F HN 0.230 nan 8.300 nan 0.000 0.513 63 T N -2.023 112.612 114.554 0.135 0.000 2.910 63 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 63 T C 0.992 175.765 174.700 0.121 0.000 1.050 63 T CA -0.769 61.391 62.100 0.100 0.000 1.011 63 T CB 1.543 70.444 68.868 0.055 0.000 1.195 63 T HN 0.225 nan 8.240 nan 0.000 0.540 64 S N 0.139 115.902 115.700 0.106 0.000 2.442 64 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 64 S C 1.555 176.227 174.600 0.120 0.000 1.007 64 S CA 1.052 59.332 58.200 0.133 0.000 0.965 64 S CB -0.375 62.892 63.200 0.112 0.000 0.773 64 S HN 0.680 nan 8.310 nan 0.000 0.504 65 Q N 0.022 119.874 119.800 0.086 0.000 2.320 65 Q HA 0.253 4.593 4.340 -0.000 0.000 0.201 65 Q C 1.286 177.329 176.000 0.071 0.000 0.910 65 Q CA 0.545 56.388 55.803 0.068 0.000 0.946 65 Q CB 0.204 28.969 28.738 0.045 0.000 1.062 65 Q HN 0.334 nan 8.270 nan 0.000 0.503 66 T N -1.601 113.011 114.554 0.095 0.000 2.980 66 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 66 T C 0.357 175.151 174.700 0.157 0.000 0.962 66 T CA 0.374 62.534 62.100 0.100 0.000 0.932 66 T CB 0.619 69.528 68.868 0.068 0.000 1.188 66 T HN 0.093 nan 8.240 nan 0.000 0.500 67 A N 2.672 125.616 122.820 0.206 0.000 3.047 67 A HA 0.590 4.910 4.320 -0.000 0.000 0.337 67 A C -0.003 177.793 177.584 0.353 0.000 1.143 67 A CA -0.633 51.564 52.037 0.268 0.000 0.905 67 A CB -0.073 19.085 19.000 0.263 0.000 1.088 67 A HN 0.282 nan 8.150 nan 0.000 0.488 68 R N 1.441 122.080 120.500 0.231 0.000 2.457 68 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 68 R C -2.031 174.246 176.300 -0.038 0.000 1.024 68 R CA -1.894 54.275 56.100 0.115 0.000 1.025 68 R CB 0.678 31.007 30.300 0.047 0.000 1.063 68 R HN 0.166 nan 8.270 nan 0.000 0.493 69 P HA -0.225 nan 4.420 nan 0.000 0.216 69 P C 0.479 177.684 177.300 -0.158 0.000 1.157 69 P CA 1.440 64.222 63.100 -0.530 0.000 0.880 69 P CB 0.273 31.524 31.700 -0.749 0.000 0.791 70 Q N -1.074 118.660 119.800 -0.111 0.000 2.436 70 Q HA 0.170 4.510 4.340 -0.000 0.000 0.209 70 Q C 0.770 176.786 176.000 0.026 0.000 0.965 70 Q CA 1.022 56.803 55.803 -0.036 0.000 0.910 70 Q CB -0.250 28.466 28.738 -0.035 0.000 0.980 70 Q HN 0.137 nan 8.270 nan 0.000 0.491 71 A N 1.119 123.969 122.820 0.050 0.000 3.307 71 A HA 0.350 4.670 4.320 -0.000 0.000 0.289 71 A C -2.698 174.963 177.584 0.129 0.000 1.138 71 A CA -1.256 50.835 52.037 0.091 0.000 0.860 71 A CB 0.445 19.486 19.000 0.068 0.000 1.318 71 A HN -0.034 nan 8.150 nan 0.000 0.551 72 P HA 0.300 nan 4.420 nan 0.000 0.269 72 P C 0.285 177.681 177.300 0.159 0.000 1.209 72 P CA 0.353 63.576 63.100 0.206 0.000 0.776 72 P CB 1.058 32.904 31.700 0.243 0.000 0.876 73 A N 2.947 125.874 122.820 0.178 0.000 2.351 73 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 73 A C 0.343 178.004 177.584 0.128 0.000 1.087 73 A CA -0.052 52.110 52.037 0.208 0.000 0.798 73 A CB -0.267 18.980 19.000 0.413 0.000 1.033 73 A HN 0.522 nan 8.150 nan 0.000 0.488 74 T N 1.253 115.890 114.554 0.139 0.000 2.829 74 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 74 T C -0.499 174.262 174.700 0.102 0.000 0.990 74 T CA -0.235 61.897 62.100 0.053 0.000 1.028 74 T CB 1.086 69.966 68.868 0.019 0.000 0.951 74 T HN 0.423 nan 8.240 nan 0.000 0.460 75 V N 2.608 122.519 119.914 -0.006 0.000 2.487 75 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 75 V C 0.774 176.869 176.094 0.002 0.000 1.028 75 V CA -0.942 61.368 62.300 0.016 0.000 0.860 75 V CB 1.793 33.537 31.823 -0.132 0.000 0.991 75 V HN 1.047 nan 8.190 nan 0.000 0.427 76 G N 3.531 112.376 108.800 0.076 0.000 2.467 76 G HA2 0.523 4.483 3.960 -0.000 0.000 0.257 76 G HA3 0.523 4.483 3.960 -0.000 0.000 0.257 76 G C -1.095 173.855 174.900 0.083 0.000 1.227 76 G CA -0.113 45.008 45.100 0.036 0.000 0.835 76 G HN 0.552 nan 8.290 nan 0.000 0.556 77 L N 1.144 122.345 121.223 -0.038 0.000 2.401 77 L HA 0.866 5.206 4.340 -0.000 0.000 0.266 77 L C -0.288 176.495 176.870 -0.145 0.000 0.991 77 L CA -0.821 53.964 54.840 -0.092 0.000 0.818 77 L CB 2.126 44.020 42.059 -0.274 0.000 1.321 77 L HN 0.847 nan 8.230 nan 0.000 0.413 78 A N 3.243 126.018 122.820 -0.074 0.000 2.427 78 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 78 A C -1.337 176.273 177.584 0.043 0.000 1.036 78 A CA -0.397 51.621 52.037 -0.031 0.000 0.701 78 A CB 0.659 19.754 19.000 0.158 0.000 1.250 78 A HN 0.502 nan 8.150 nan 0.000 0.412 79 F N 1.559 121.500 119.950 -0.015 0.000 2.363 79 F HA 0.867 5.394 4.527 -0.000 0.000 0.332 79 F C 1.480 177.277 175.800 -0.006 0.000 1.039 79 F CA 0.206 58.193 58.000 -0.022 0.000 1.127 79 F CB 0.053 39.013 39.000 -0.066 0.000 1.701 79 F HN 1.470 nan 8.300 nan 0.000 0.532 80 R N -0.170 120.434 120.500 0.173 0.000 1.082 80 R HA 0.295 4.635 4.340 -0.000 0.000 0.424 80 R C -0.057 176.279 176.300 0.060 0.000 1.359 80 R CA 0.160 56.295 56.100 0.059 0.000 1.252 80 R CB -2.431 27.909 30.300 0.067 0.000 3.555 80 R HN 1.781 nan 8.270 nan 0.000 0.502 81 A N 1.230 124.063 122.820 0.021 0.000 2.180 81 A HA 0.464 4.784 4.320 -0.000 0.000 0.287 81 A C 2.057 179.665 177.584 0.040 0.000 1.417 81 A CA 1.762 53.815 52.037 0.026 0.000 0.858 81 A CB -0.718 18.286 19.000 0.007 0.000 1.208 81 A HN 2.417 nan 8.150 nan 0.000 0.522 82 D N -2.078 118.342 120.400 0.032 0.000 2.349 82 D HA 0.341 4.981 4.640 -0.000 0.000 0.224 82 D C 0.775 177.091 176.300 0.027 0.000 1.029 82 D CA 1.172 55.191 54.000 0.032 0.000 0.879 82 D CB -0.981 39.834 40.800 0.026 0.000 0.906 82 D HN 0.905 nan 8.370 nan 0.000 0.528 83 D N -0.486 119.928 120.400 0.023 0.000 3.085 83 D HA 0.518 5.158 4.640 -0.000 0.000 0.243 83 D C 0.934 177.248 176.300 0.024 0.000 1.232 83 D CA 0.615 54.626 54.000 0.020 0.000 0.913 83 D CB -1.492 39.316 40.800 0.013 0.000 1.108 83 D HN 1.159 nan 8.370 nan 0.000 0.468 84 T N -2.403 112.170 114.554 0.032 0.000 3.284 84 T HA 0.435 4.785 4.350 -0.000 0.000 0.429 84 T C 0.247 174.977 174.700 0.050 0.000 0.770 84 T CA -0.124 61.998 62.100 0.038 0.000 2.268 84 T CB -2.638 66.248 68.868 0.031 0.000 1.717 84 T HN 1.836 nan 8.240 nan 0.000 0.724 85 F N 2.503 122.491 119.950 0.063 0.000 2.471 85 F HA 0.668 5.195 4.527 -0.000 0.000 0.353 85 F C 0.744 176.594 175.800 0.084 0.000 1.113 85 F CA -0.456 57.596 58.000 0.086 0.000 1.262 85 F CB 0.276 39.340 39.000 0.107 0.000 1.146 85 F HN 1.057 nan 8.300 nan 0.000 0.578 86 E N 2.496 122.749 120.200 0.088 0.000 2.425 86 E HA 0.488 4.838 4.350 -0.000 0.000 0.258 86 E C 0.226 176.867 176.600 0.067 0.000 1.151 86 E CA 0.029 56.474 56.400 0.076 0.000 0.958 86 E CB 0.726 30.474 29.700 0.079 0.000 0.968 86 E HN 1.146 nan 8.360 nan 0.000 0.451 87 A N 1.914 124.763 122.820 0.048 0.000 2.340 87 A HA 0.247 4.567 4.320 -0.000 0.000 0.268 87 A C -0.237 177.325 177.584 -0.037 0.000 1.100 87 A CA -0.710 51.331 52.037 0.007 0.000 0.803 87 A CB 0.380 19.379 19.000 -0.002 0.000 1.043 87 A HN 0.591 nan 8.150 nan 0.000 0.488 88 L N 2.459 123.579 121.223 -0.173 0.000 2.534 88 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 88 L C -0.189 176.581 176.870 -0.166 0.000 1.178 88 L CA 0.512 55.178 54.840 -0.289 0.000 0.907 88 L CB -0.027 41.614 42.059 -0.697 0.000 1.164 88 L HN 0.686 nan 8.230 nan 0.000 0.482 89 C N 7.259 126.516 119.300 -0.072 0.000 2.397 89 C HA 0.611 5.071 4.460 -0.000 0.000 0.325 89 C C -0.382 174.542 174.990 -0.109 0.000 1.201 89 C CA -0.885 58.063 59.018 -0.117 0.000 1.377 89 C CB -0.081 27.528 27.740 -0.218 0.000 2.038 89 C HN 0.790 nan 8.230 nan 0.000 0.457 90 I N 5.948 126.427 120.570 -0.151 0.000 2.382 90 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 90 I C -0.132 175.877 176.117 -0.181 0.000 1.007 90 I CA -0.225 60.982 61.300 -0.154 0.000 1.142 90 I CB 1.288 39.184 38.000 -0.172 0.000 1.289 90 I HN 0.556 nan 8.210 nan 0.000 0.453 91 E N 8.250 128.349 120.200 -0.169 0.000 2.351 91 E HA 0.175 4.525 4.350 -0.000 0.000 0.266 91 E C -2.010 174.469 176.600 -0.202 0.000 1.031 91 E CA -1.393 54.918 56.400 -0.148 0.000 0.911 91 E CB 0.471 30.121 29.700 -0.083 0.000 0.986 91 E HN 0.349 nan 8.360 nan 0.000 0.446 92 P HA 0.106 nan 4.420 nan 0.000 0.273 92 P C -0.265 176.968 177.300 -0.112 0.000 1.250 92 P CA -0.242 62.720 63.100 -0.230 0.000 0.793 92 P CB 0.471 32.100 31.700 -0.117 0.000 1.011 93 F N -0.398 119.552 119.950 -0.000 0.000 2.378 93 F HA 0.155 4.682 4.527 -0.000 0.000 0.319 93 F C 1.755 177.558 175.800 0.006 0.000 1.155 93 F CA -0.565 57.441 58.000 0.009 0.000 1.157 93 F CB -0.255 38.758 39.000 0.021 0.000 1.252 93 F HN 0.288 nan 8.300 nan 0.000 0.550 94 S N -0.103 115.729 115.700 0.219 0.000 2.592 94 S HA 0.209 4.679 4.470 -0.000 0.000 0.256 94 S C -0.164 174.492 174.600 0.094 0.000 1.369 94 S CA -0.835 57.432 58.200 0.110 0.000 0.984 94 S CB 0.175 63.416 63.200 0.069 0.000 0.919 94 S HN 0.477 nan 8.310 nan 0.000 0.576 95 S N 2.496 118.231 115.700 0.058 0.000 2.454 95 S HA 0.554 5.024 4.470 -0.000 0.000 0.306 95 S C -2.015 172.605 174.600 0.032 0.000 1.100 95 S CA -0.979 57.248 58.200 0.047 0.000 1.087 95 S CB 0.783 64.004 63.200 0.034 0.000 1.019 95 S HN 0.772 nan 8.310 nan 0.000 0.480 96 P HA 0.254 nan 4.420 nan 0.000 0.269 96 P C -1.890 175.419 177.300 0.015 0.000 1.215 96 P CA -0.847 62.264 63.100 0.019 0.000 0.780 96 P CB -0.194 31.517 31.700 0.018 0.000 0.898 97 P HA 0.017 nan 4.420 nan 0.000 0.323 97 P C -0.409 176.895 177.300 0.007 0.000 1.435 97 P CA 0.226 63.330 63.100 0.008 0.000 0.853 97 P CB 0.004 31.707 31.700 0.005 0.000 2.066 98 E N 0.000 120.203 120.200 0.005 0.000 2.725 98 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 98 E CA 0.000 56.403 56.400 0.004 0.000 0.976 98 E CB 0.000 29.703 29.700 0.005 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440