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 2wb1_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEIKILKSES NYLELEIEGE DHTLGNLIAG TLRKISGVSF ASYYQPHPLT DATA SEQUENCE DKIIVKILTD GSIAPKDALL KAIETVRVMA SHYIDEIKGL TK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 E N 2.618 122.814 120.200 -0.006 0.000 2.166 2 E HA 0.702 5.052 4.350 0.000 0.000 0.275 2 E C -0.908 175.689 176.600 -0.004 0.000 0.941 2 E CA -0.670 55.728 56.400 -0.004 0.000 0.784 2 E CB 3.020 32.718 29.700 -0.003 0.000 1.115 2 E HN 0.689 nan 8.360 nan 0.000 0.399 3 I N 2.605 123.173 120.570 -0.003 0.000 2.392 3 I HA 0.198 4.368 4.170 0.000 0.000 0.295 3 I C 0.310 176.429 176.117 0.002 0.000 0.985 3 I CA -0.394 60.905 61.300 -0.002 0.000 1.221 3 I CB 0.833 38.831 38.000 -0.003 0.000 1.366 3 I HN 0.004 nan 8.210 nan 0.000 0.467 4 K N 6.347 126.751 120.400 0.006 0.000 2.316 4 K HA 0.578 4.898 4.320 0.000 0.000 0.251 4 K C -0.727 175.884 176.600 0.017 0.000 0.934 4 K CA -0.755 55.538 56.287 0.011 0.000 0.802 4 K CB 2.519 35.026 32.500 0.012 0.000 1.171 4 K HN 0.598 nan 8.250 nan 0.000 0.426 5 I N 0.360 120.941 120.570 0.019 0.000 2.416 5 I HA 0.190 4.360 4.170 0.000 0.000 0.288 5 I C 0.452 176.591 176.117 0.036 0.000 1.051 5 I CA -0.277 61.039 61.300 0.027 0.000 1.375 5 I CB 0.436 38.451 38.000 0.025 0.000 1.407 5 I HN 0.477 nan 8.210 nan 0.000 0.516 6 L N 4.549 125.803 121.223 0.051 0.000 2.547 6 L HA 0.407 4.747 4.340 0.000 0.000 0.218 6 L C 0.550 177.463 176.870 0.072 0.000 1.048 6 L CA 0.310 55.187 54.840 0.061 0.000 0.859 6 L CB 0.369 42.474 42.059 0.075 0.000 1.128 6 L HN 0.702 nan 8.230 nan 0.000 0.483 7 K N -0.567 119.891 120.400 0.096 0.000 2.575 7 K HA 0.179 4.499 4.320 0.000 0.000 0.271 7 K C -1.370 175.322 176.600 0.154 0.000 1.013 7 K CA -0.027 56.327 56.287 0.112 0.000 0.939 7 K CB 1.633 34.206 32.500 0.123 0.000 1.328 7 K HN -0.232 nan 8.250 nan 0.000 0.450 8 S N 3.393 119.160 115.700 0.112 0.000 2.406 8 S HA 0.257 4.727 4.470 0.000 0.000 0.224 8 S C -1.360 173.301 174.600 0.102 0.000 1.426 8 S CA -0.484 57.785 58.200 0.115 0.000 1.179 8 S CB 0.676 63.917 63.200 0.068 0.000 1.042 8 S HN 0.573 nan 8.310 nan 0.000 0.479 9 E N 3.167 123.451 120.200 0.141 0.000 2.063 9 E HA 0.569 4.919 4.350 0.000 0.000 0.265 9 E C 0.738 177.402 176.600 0.106 0.000 0.919 9 E CA -0.046 56.408 56.400 0.089 0.000 0.756 9 E CB 0.463 30.182 29.700 0.032 0.000 1.120 9 E HN 0.630 nan 8.360 nan 0.000 0.414 10 S N 3.985 119.728 115.700 0.072 0.000 4.159 10 S HA -0.341 4.129 4.470 0.000 0.000 0.538 10 S C 0.810 175.455 174.600 0.075 0.000 1.851 10 S CA 1.655 59.893 58.200 0.062 0.000 4.234 10 S CB -1.014 62.218 63.200 0.053 0.000 0.389 10 S HN 0.755 nan 8.310 nan 0.000 0.454 11 N N 0.640 119.401 118.700 0.103 0.000 2.338 11 N HA 0.386 5.126 4.740 0.000 0.000 0.251 11 N C -0.911 174.686 175.510 0.145 0.000 1.199 11 N CA 0.109 53.218 53.050 0.098 0.000 0.879 11 N CB 0.823 39.358 38.487 0.081 0.000 1.159 11 N HN 0.523 nan 8.380 nan 0.000 0.514 12 Y N 0.486 120.801 120.300 0.025 0.000 2.524 12 Y HA 0.601 5.151 4.550 -0.000 0.000 0.344 12 Y C -1.221 174.690 175.900 0.019 0.000 1.012 12 Y CA -1.040 57.078 58.100 0.028 0.000 1.068 12 Y CB 1.590 40.073 38.460 0.038 0.000 1.249 12 Y HN -0.077 nan 8.280 nan 0.000 0.468 13 L N 3.564 124.631 121.223 -0.259 0.000 2.482 13 L HA 0.491 4.831 4.340 0.000 0.000 0.263 13 L C -1.787 175.013 176.870 -0.118 0.000 0.957 13 L CA -0.431 54.357 54.840 -0.088 0.000 0.836 13 L CB 2.152 44.153 42.059 -0.098 0.000 1.324 13 L HN 0.658 nan 8.230 nan 0.000 0.406 14 E N 3.586 123.835 120.200 0.082 0.000 2.141 14 E HA 0.592 4.942 4.350 0.000 0.000 0.259 14 E C -1.873 174.764 176.600 0.063 0.000 0.883 14 E CA -0.207 56.261 56.400 0.112 0.000 0.744 14 E CB 1.199 31.034 29.700 0.225 0.000 1.150 14 E HN 0.510 nan 8.360 nan 0.000 0.420 15 L N 3.497 124.741 121.223 0.035 0.000 2.349 15 L HA 0.469 4.809 4.340 0.000 0.000 0.278 15 L C -0.824 176.064 176.870 0.031 0.000 0.996 15 L CA -0.337 54.517 54.840 0.022 0.000 0.825 15 L CB 1.740 43.797 42.059 -0.003 0.000 1.243 15 L HN 0.506 nan 8.230 nan 0.000 0.412 16 E N 5.108 125.322 120.200 0.025 0.000 2.158 16 E HA 0.461 4.811 4.350 0.000 0.000 0.271 16 E C -1.381 175.220 176.600 0.002 0.000 0.911 16 E CA -0.582 55.827 56.400 0.015 0.000 0.767 16 E CB 1.228 30.938 29.700 0.016 0.000 1.120 16 E HN 0.552 nan 8.360 nan 0.000 0.405 17 I N 4.074 124.640 120.570 -0.007 0.000 2.405 17 I HA 0.173 4.343 4.170 0.000 0.000 0.280 17 I C -0.003 176.104 176.117 -0.016 0.000 1.027 17 I CA -0.389 60.905 61.300 -0.011 0.000 1.161 17 I CB 1.427 39.419 38.000 -0.014 0.000 1.300 17 I HN 0.483 nan 8.210 nan 0.000 0.463 18 E N 5.445 125.637 120.200 -0.012 0.000 1.802 18 E HA 0.393 4.743 4.350 0.000 0.000 0.265 18 E C 0.929 177.523 176.600 -0.010 0.000 1.168 18 E CA 0.097 56.490 56.400 -0.012 0.000 1.033 18 E CB 0.081 29.775 29.700 -0.010 0.000 1.095 18 E HN 0.936 nan 8.360 nan 0.000 0.436 19 G N 3.491 112.284 108.800 -0.011 0.000 3.990 19 G HA2 -0.103 3.857 3.960 0.000 0.000 0.213 19 G HA3 -0.103 3.857 3.960 0.000 0.000 0.213 19 G C -0.157 174.738 174.900 -0.009 0.000 0.849 19 G CA -0.529 44.566 45.100 -0.008 0.000 0.857 19 G HN 0.340 nan 8.290 nan 0.000 0.484 20 E N 1.333 121.524 120.200 -0.015 0.000 2.222 20 E HA 0.540 4.890 4.350 0.000 0.000 0.267 20 E C -0.600 175.990 176.600 -0.017 0.000 0.963 20 E CA -0.245 56.144 56.400 -0.018 0.000 0.837 20 E CB 2.142 31.824 29.700 -0.030 0.000 1.183 20 E HN 0.465 nan 8.360 nan 0.000 0.403 21 D N -1.105 119.290 120.400 -0.008 0.000 2.636 21 D HA 0.147 4.787 4.640 0.000 0.000 0.236 21 D C 1.139 177.440 176.300 0.001 0.000 1.176 21 D CA -0.424 53.584 54.000 0.012 0.000 1.081 21 D CB 0.072 40.915 40.800 0.071 0.000 1.213 21 D HN 0.336 nan 8.370 nan 0.000 0.633 22 H N -0.455 118.649 119.070 0.057 0.000 2.319 22 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 22 H C 1.758 176.998 175.328 -0.148 0.000 1.097 22 H CA 2.297 58.370 56.048 0.042 0.000 1.285 22 H CB -0.421 29.409 29.762 0.114 0.000 1.368 22 H HN 0.426 nan 8.280 nan 0.000 0.495 23 T N 1.776 116.356 114.554 0.044 0.000 2.592 23 T HA -0.231 4.119 4.350 0.000 0.000 0.267 23 T C 2.232 176.865 174.700 -0.112 0.000 1.060 23 T CA 1.838 63.917 62.100 -0.035 0.000 1.167 23 T CB -0.718 68.138 68.868 -0.020 0.000 0.863 23 T HN 0.138 nan 8.240 nan 0.000 0.431 24 L N 1.070 122.224 121.223 -0.115 0.000 2.007 24 L HA 0.180 4.520 4.340 0.000 0.000 0.205 24 L C 2.798 179.528 176.870 -0.234 0.000 1.073 24 L CA 2.166 56.924 54.840 -0.136 0.000 0.744 24 L CB -1.229 40.775 42.059 -0.093 0.000 0.898 24 L HN 0.326 nan 8.230 nan 0.000 0.435 25 G N -0.619 107.993 108.800 -0.313 0.000 2.503 25 G HA2 -0.429 3.531 3.960 0.000 0.000 0.221 25 G HA3 -0.429 3.531 3.960 0.000 0.000 0.221 25 G C 1.477 175.806 174.900 -0.952 0.000 1.131 25 G CA 1.200 45.990 45.100 -0.517 0.000 0.756 25 G HN 0.514 nan 8.290 nan 0.000 0.572 26 N N -0.070 117.994 118.700 -1.060 0.000 2.216 26 N HA -0.026 4.714 4.740 0.000 0.000 0.183 26 N C 2.031 177.363 175.510 -0.298 0.000 1.017 26 N CA 0.836 53.445 53.050 -0.736 0.000 0.861 26 N CB -0.268 37.996 38.487 -0.370 0.000 0.986 26 N HN 0.248 nan 8.380 nan 0.000 0.428 27 L N 0.213 121.291 121.223 -0.241 0.000 2.109 27 L HA 0.169 4.509 4.340 0.000 0.000 0.207 27 L C 1.890 178.690 176.870 -0.117 0.000 1.086 27 L CA 1.194 55.949 54.840 -0.142 0.000 0.760 27 L CB -0.483 41.503 42.059 -0.123 0.000 0.910 27 L HN 0.194 nan 8.230 nan 0.000 0.437 28 I N -0.406 120.084 120.570 -0.133 0.000 2.133 28 I HA -0.269 3.901 4.170 0.000 0.000 0.238 28 I C 2.574 178.644 176.117 -0.079 0.000 1.074 28 I CA 1.344 62.587 61.300 -0.095 0.000 1.342 28 I CB -0.559 37.387 38.000 -0.090 0.000 1.053 28 I HN 0.314 nan 8.210 nan 0.000 0.404 29 A N 0.561 123.333 122.820 -0.079 0.000 1.978 29 A HA -0.159 4.161 4.320 0.000 0.000 0.220 29 A C 2.357 179.923 177.584 -0.030 0.000 1.170 29 A CA 1.917 53.930 52.037 -0.039 0.000 0.636 29 A CB -1.448 17.578 19.000 0.043 0.000 0.810 29 A HN 0.516 nan 8.150 nan 0.000 0.448 30 G N -1.355 107.425 108.800 -0.034 0.000 2.443 30 G HA2 -0.018 3.942 3.960 0.000 0.000 0.219 30 G HA3 -0.018 3.942 3.960 0.000 0.000 0.219 30 G C 1.171 176.055 174.900 -0.027 0.000 1.131 30 G CA 1.426 46.514 45.100 -0.020 0.000 0.775 30 G HN 0.479 nan 8.290 nan 0.000 0.547 31 T N 0.557 115.087 114.554 -0.040 0.000 3.206 31 T HA 0.375 4.725 4.350 0.000 0.000 0.253 31 T C 1.584 176.262 174.700 -0.036 0.000 1.042 31 T CA -0.127 61.952 62.100 -0.036 0.000 0.931 31 T CB 0.297 69.141 68.868 -0.040 0.000 1.029 31 T HN 0.138 nan 8.240 nan 0.000 0.564 32 L N -0.287 120.913 121.223 -0.039 0.000 2.642 32 L HA 0.307 4.647 4.340 0.000 0.000 0.233 32 L C 2.458 179.306 176.870 -0.036 0.000 1.077 32 L CA 0.007 54.819 54.840 -0.046 0.000 0.879 32 L CB 0.188 42.206 42.059 -0.068 0.000 1.151 32 L HN 0.061 nan 8.230 nan 0.000 0.495 33 R N 0.446 120.931 120.500 -0.024 0.000 2.148 33 R HA -0.088 4.252 4.340 0.000 0.000 0.223 33 R C 1.844 178.144 176.300 -0.000 0.000 1.088 33 R CA 0.827 56.925 56.100 -0.005 0.000 0.985 33 R CB -0.073 30.233 30.300 0.010 0.000 0.880 33 R HN 0.299 nan 8.270 nan 0.000 0.451 34 K N 0.833 121.229 120.400 -0.007 0.000 2.057 34 K HA 0.014 4.334 4.320 0.000 0.000 0.206 34 K C 0.848 177.445 176.600 -0.006 0.000 1.050 34 K CA 0.694 56.978 56.287 -0.006 0.000 0.935 34 K CB -0.048 32.445 32.500 -0.011 0.000 0.715 34 K HN 0.074 nan 8.250 nan 0.000 0.439 35 I N 2.828 123.391 120.570 -0.012 0.000 2.664 35 I HA -0.077 4.093 4.170 0.000 0.000 0.284 35 I C -0.108 176.006 176.117 -0.005 0.000 1.154 35 I CA 0.005 61.298 61.300 -0.011 0.000 1.402 35 I CB 0.424 38.414 38.000 -0.017 0.000 1.395 35 I HN 0.069 nan 8.210 nan 0.000 0.545 36 S N 5.025 120.724 115.700 -0.002 0.000 2.549 36 S HA 0.358 4.828 4.470 0.000 0.000 0.283 36 S C 1.143 175.745 174.600 0.004 0.000 1.320 36 S CA 0.392 58.594 58.200 0.003 0.000 1.058 36 S CB 1.240 64.442 63.200 0.003 0.000 0.882 36 S HN 1.075 nan 8.310 nan 0.000 0.498 37 G N 1.672 110.477 108.800 0.009 0.000 2.349 37 G HA2 -0.243 3.717 3.960 0.000 0.000 0.213 37 G HA3 -0.243 3.717 3.960 0.000 0.000 0.213 37 G C 0.037 174.944 174.900 0.013 0.000 1.044 37 G CA -0.241 44.865 45.100 0.011 0.000 0.633 37 G HN 0.745 nan 8.290 nan 0.000 0.506 38 V N 2.524 122.441 119.914 0.006 0.000 2.415 38 V HA 0.512 4.632 4.120 0.000 0.000 0.267 38 V C 1.522 177.634 176.094 0.030 0.000 1.042 38 V CA 1.175 63.476 62.300 0.002 0.000 1.000 38 V CB 1.137 32.946 31.823 -0.024 0.000 1.015 38 V HN 0.443 nan 8.190 nan 0.000 0.478 39 S N 4.468 120.204 115.700 0.060 0.000 2.371 39 S HA 0.125 4.595 4.470 0.000 0.000 0.221 39 S C 0.274 174.984 174.600 0.183 0.000 1.036 39 S CA 0.481 58.743 58.200 0.103 0.000 0.965 39 S CB 0.064 63.330 63.200 0.110 0.000 0.845 39 S HN 0.622 nan 8.310 nan 0.000 0.475 40 F N 0.941 120.893 119.950 0.003 0.000 2.561 40 F HA 0.712 5.239 4.527 0.000 0.000 0.313 40 F C -0.994 174.794 175.800 -0.019 0.000 1.126 40 F CA -0.921 57.081 58.000 0.004 0.000 0.918 40 F CB 1.482 40.497 39.000 0.026 0.000 1.199 40 F HN 0.079 nan 8.300 nan 0.000 0.444 41 A N 3.945 126.410 122.820 -0.592 0.000 2.488 41 A HA 0.790 5.110 4.320 0.000 0.000 0.295 41 A C -1.437 175.854 177.584 -0.490 0.000 1.045 41 A CA -0.032 51.641 52.037 -0.607 0.000 0.703 41 A CB 1.195 20.032 19.000 -0.271 0.000 1.271 41 A HN 1.398 nan 8.150 nan 0.000 0.400 42 S N 0.614 116.033 115.700 -0.467 0.000 2.596 42 S HA 0.817 5.287 4.470 0.000 0.000 0.270 42 S C -0.784 173.819 174.600 0.005 0.000 1.155 42 S CA -0.614 57.500 58.200 -0.144 0.000 0.827 42 S CB 0.906 64.046 63.200 -0.101 0.000 1.130 42 S HN 1.819 nan 8.310 nan 0.000 0.467 43 Y N -0.016 120.268 120.300 -0.027 0.000 2.602 43 Y HA 0.893 5.443 4.550 -0.000 0.000 0.330 43 Y C -0.627 175.383 175.900 0.184 0.000 1.114 43 Y CA -1.401 56.727 58.100 0.047 0.000 1.182 43 Y CB 1.091 39.547 38.460 -0.006 0.000 1.305 43 Y HN 1.067 nan 8.280 nan 0.000 0.502 44 Y N -0.484 119.543 120.300 -0.455 0.000 2.713 44 Y HA 0.375 4.925 4.550 0.000 0.000 0.335 44 Y C -1.892 173.836 175.900 -0.286 0.000 1.222 44 Y CA -1.457 56.269 58.100 -0.623 0.000 1.061 44 Y CB 1.570 39.822 38.460 -0.347 0.000 1.314 44 Y HN 0.811 nan 8.280 nan 0.000 0.453 45 Q N 4.339 123.787 119.800 -0.587 0.000 2.400 45 Q HA 0.366 4.706 4.340 0.000 0.000 0.255 45 Q C -2.034 173.598 176.000 -0.614 0.000 1.008 45 Q CA -2.338 53.139 55.803 -0.543 0.000 0.841 45 Q CB 1.625 30.165 28.738 -0.331 0.000 1.220 45 Q HN 0.553 nan 8.270 nan 0.000 0.474 46 P HA -0.177 nan 4.420 nan 0.000 0.217 46 P C -0.388 176.878 177.300 -0.056 0.000 1.148 46 P CA 1.401 64.229 63.100 -0.452 0.000 0.828 46 P CB 0.252 31.798 31.700 -0.257 0.000 0.783 47 H N -2.590 116.391 119.070 -0.148 0.000 3.086 47 H HA 0.190 4.746 4.556 0.000 0.000 0.353 47 H C -2.240 173.062 175.328 -0.043 0.000 1.134 47 H CA -1.362 54.650 56.048 -0.060 0.000 1.248 47 H CB 2.364 32.104 29.762 -0.037 0.000 1.878 47 H HN -0.321 nan 8.280 nan 0.000 0.527 48 P HA -0.048 nan 4.420 nan 0.000 0.216 48 P C 1.704 179.055 177.300 0.086 0.000 1.153 48 P CA 0.842 63.911 63.100 -0.051 0.000 0.848 48 P CB 0.458 32.084 31.700 -0.125 0.000 0.787 49 L N -1.375 120.004 121.223 0.259 0.000 2.275 49 L HA -0.023 4.317 4.340 0.000 0.000 0.215 49 L C 0.893 177.830 176.870 0.112 0.000 1.119 49 L CA 0.976 55.931 54.840 0.191 0.000 0.790 49 L CB -0.893 41.301 42.059 0.226 0.000 0.919 49 L HN 0.115 nan 8.230 nan 0.000 0.443 50 T N -4.139 110.484 114.554 0.115 0.000 2.815 50 T HA 0.212 4.562 4.350 0.000 0.000 0.289 50 T C -0.517 174.199 174.700 0.027 0.000 1.000 50 T CA -0.853 61.272 62.100 0.043 0.000 0.958 50 T CB 1.500 70.372 68.868 0.007 0.000 0.944 50 T HN -0.112 nan 8.240 nan 0.000 0.442 51 D N 3.185 123.594 120.400 0.015 0.000 2.441 51 D HA 0.263 4.903 4.640 0.000 0.000 0.243 51 D C -0.291 176.000 176.300 -0.015 0.000 1.257 51 D CA 0.221 54.224 54.000 0.005 0.000 1.027 51 D CB 0.043 40.850 40.800 0.011 0.000 1.084 51 D HN 0.510 nan 8.370 nan 0.000 0.514 52 K N 2.405 122.783 120.400 -0.037 0.000 2.498 52 K HA 0.553 4.873 4.320 0.000 0.000 0.254 52 K C -0.854 175.686 176.600 -0.100 0.000 0.933 52 K CA -0.926 55.327 56.287 -0.057 0.000 0.806 52 K CB 1.927 34.392 32.500 -0.059 0.000 1.301 52 K HN 0.335 nan 8.250 nan 0.000 0.432 53 I N -0.174 120.351 120.570 -0.076 0.000 2.498 53 I HA 0.549 4.719 4.170 0.000 0.000 0.290 53 I C -0.784 175.312 176.117 -0.035 0.000 1.032 53 I CA -0.915 60.340 61.300 -0.073 0.000 1.073 53 I CB 1.490 39.502 38.000 0.021 0.000 1.251 53 I HN 0.405 nan 8.210 nan 0.000 0.426 54 I N 6.392 126.931 120.570 -0.051 0.000 2.359 54 I HA 0.488 4.658 4.170 0.000 0.000 0.294 54 I C -0.124 176.096 176.117 0.173 0.000 0.987 54 I CA -1.075 60.273 61.300 0.080 0.000 1.225 54 I CB 1.887 39.996 38.000 0.182 0.000 1.366 54 I HN 0.555 nan 8.210 nan 0.000 0.466 55 V N 3.009 122.988 119.914 0.107 0.000 2.495 55 V HA 0.576 4.696 4.120 0.000 0.000 0.298 55 V C -0.526 175.555 176.094 -0.022 0.000 1.031 55 V CA -0.866 61.473 62.300 0.065 0.000 0.871 55 V CB 1.404 33.243 31.823 0.027 0.000 0.988 55 V HN 0.637 nan 8.190 nan 0.000 0.432 56 K N 4.658 124.993 120.400 -0.110 0.000 2.159 56 K HA 0.809 5.129 4.320 0.000 0.000 0.266 56 K C -1.328 175.010 176.600 -0.437 0.000 0.975 56 K CA -0.486 55.637 56.287 -0.274 0.000 0.865 56 K CB 2.036 34.403 32.500 -0.222 0.000 1.087 56 K HN 0.691 nan 8.250 nan 0.000 0.446 57 I N 2.988 123.208 120.570 -0.583 0.000 2.499 57 I HA 0.248 4.418 4.170 0.000 0.000 0.288 57 I C -1.468 174.340 176.117 -0.514 0.000 1.048 57 I CA -0.602 60.426 61.300 -0.453 0.000 1.062 57 I CB 1.838 39.663 38.000 -0.292 0.000 1.238 57 I HN 0.365 nan 8.210 nan 0.000 0.426 58 L N 6.157 127.230 121.223 -0.249 0.000 2.490 58 L HA 0.499 4.839 4.340 0.000 0.000 0.256 58 L C -0.330 176.553 176.870 0.021 0.000 1.089 58 L CA 0.080 54.902 54.840 -0.030 0.000 0.916 58 L CB 1.316 43.506 42.059 0.219 0.000 1.188 58 L HN 0.644 nan 8.230 nan 0.000 0.476 59 T N 0.552 115.108 114.554 0.003 0.000 2.889 59 T HA 0.188 4.538 4.350 0.000 0.000 0.291 59 T C 1.126 175.851 174.700 0.041 0.000 0.995 59 T CA 0.176 62.286 62.100 0.016 0.000 1.092 59 T CB 0.706 69.572 68.868 -0.003 0.000 0.954 59 T HN 0.724 nan 8.240 nan 0.000 0.506 60 D N 2.693 123.117 120.400 0.040 0.000 2.312 60 D HA 0.071 4.711 4.640 0.000 0.000 0.211 60 D C 1.285 177.606 176.300 0.035 0.000 0.964 60 D CA 1.037 55.062 54.000 0.043 0.000 0.877 60 D CB -0.173 40.649 40.800 0.037 0.000 0.924 60 D HN 0.929 nan 8.370 nan 0.000 0.515 61 G N -0.617 108.200 108.800 0.028 0.000 2.370 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.174 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.174 61 G C 1.078 175.988 174.900 0.016 0.000 1.002 61 G CA 0.378 45.492 45.100 0.023 0.000 0.730 61 G HN 0.319 nan 8.290 nan 0.000 0.497 62 S N 0.017 115.725 115.700 0.014 0.000 2.325 62 S HA 0.317 4.787 4.470 0.000 0.000 0.214 62 S C 1.083 175.687 174.600 0.007 0.000 1.031 62 S CA 1.044 59.249 58.200 0.010 0.000 0.972 62 S CB 0.037 63.242 63.200 0.009 0.000 0.908 62 S HN 0.504 nan 8.310 nan 0.000 0.453 63 I N 1.050 121.623 120.570 0.004 0.000 2.525 63 I HA 0.552 4.722 4.170 0.000 0.000 0.301 63 I C 0.263 176.381 176.117 0.001 0.000 0.992 63 I CA -1.055 60.245 61.300 0.001 0.000 1.162 63 I CB 1.149 39.147 38.000 -0.004 0.000 1.332 63 I HN 0.157 nan 8.210 nan 0.000 0.458 64 A N 6.495 129.315 122.820 0.000 0.000 2.448 64 A HA 0.301 4.621 4.320 0.000 0.000 0.239 64 A C -1.456 176.123 177.584 -0.009 0.000 1.080 64 A CA -0.817 51.221 52.037 0.001 0.000 0.779 64 A CB -0.426 18.575 19.000 0.002 0.000 1.026 64 A HN 0.662 nan 8.150 nan 0.000 0.499 65 P HA -0.183 nan 4.420 nan 0.000 0.214 65 P C 0.901 178.181 177.300 -0.033 0.000 1.163 65 P CA 1.625 64.706 63.100 -0.031 0.000 0.883 65 P CB -0.024 31.659 31.700 -0.027 0.000 0.788 66 K N -0.207 120.182 120.400 -0.019 0.000 2.044 66 K HA -0.172 4.148 4.320 0.000 0.000 0.210 66 K C 2.078 178.667 176.600 -0.018 0.000 1.049 66 K CA 1.809 58.086 56.287 -0.017 0.000 0.927 66 K CB -0.690 31.806 32.500 -0.006 0.000 0.713 66 K HN 0.094 nan 8.250 nan 0.000 0.443 67 D N 0.206 120.598 120.400 -0.014 0.000 2.224 67 D HA -0.036 4.604 4.640 0.000 0.000 0.205 67 D C 1.840 178.130 176.300 -0.018 0.000 0.965 67 D CA 0.934 54.927 54.000 -0.013 0.000 0.852 67 D CB -0.012 40.783 40.800 -0.008 0.000 0.947 67 D HN 0.238 nan 8.370 nan 0.000 0.494 68 A N 0.555 123.361 122.820 -0.023 0.000 1.940 68 A HA -0.177 4.143 4.320 0.000 0.000 0.219 68 A C 2.143 179.707 177.584 -0.034 0.000 1.176 68 A CA 0.968 52.987 52.037 -0.029 0.000 0.631 68 A CB -0.514 18.462 19.000 -0.039 0.000 0.814 68 A HN 0.197 nan 8.150 nan 0.000 0.446 69 L N -1.131 120.070 121.223 -0.036 0.000 2.023 69 L HA -0.030 4.310 4.340 0.000 0.000 0.205 69 L C 2.271 179.124 176.870 -0.029 0.000 1.073 69 L CA 1.367 56.185 54.840 -0.038 0.000 0.745 69 L CB -0.666 41.369 42.059 -0.039 0.000 0.900 69 L HN 0.290 nan 8.230 nan 0.000 0.435 70 L N -0.666 120.544 121.223 -0.022 0.000 2.081 70 L HA -0.248 4.092 4.340 0.000 0.000 0.212 70 L C 2.417 179.278 176.870 -0.016 0.000 1.080 70 L CA 1.566 56.396 54.840 -0.017 0.000 0.754 70 L CB -0.816 41.235 42.059 -0.012 0.000 0.893 70 L HN 0.136 nan 8.230 nan 0.000 0.433 71 K N -0.737 119.653 120.400 -0.017 0.000 2.148 71 K HA -0.016 4.304 4.320 0.000 0.000 0.204 71 K C 2.128 178.717 176.600 -0.018 0.000 1.050 71 K CA 1.245 57.523 56.287 -0.015 0.000 0.942 71 K CB -0.524 31.966 32.500 -0.015 0.000 0.724 71 K HN 0.313 nan 8.250 nan 0.000 0.446 72 A N 0.540 123.346 122.820 -0.024 0.000 1.970 72 A HA -0.057 4.263 4.320 0.000 0.000 0.216 72 A C 1.861 179.429 177.584 -0.026 0.000 1.170 72 A CA 0.877 52.897 52.037 -0.028 0.000 0.645 72 A CB -0.366 18.612 19.000 -0.037 0.000 0.816 72 A HN 0.099 nan 8.150 nan 0.000 0.447 73 I N 0.130 120.686 120.570 -0.024 0.000 2.179 73 I HA -0.174 3.996 4.170 0.000 0.000 0.242 73 I C 2.437 178.546 176.117 -0.014 0.000 1.088 73 I CA 1.373 62.661 61.300 -0.021 0.000 1.357 73 I CB -1.349 36.640 38.000 -0.018 0.000 1.051 73 I HN 0.330 nan 8.210 nan 0.000 0.409 74 E N 0.918 121.112 120.200 -0.010 0.000 2.110 74 E HA -0.153 4.197 4.350 0.000 0.000 0.193 74 E C 2.145 178.744 176.600 -0.002 0.000 0.988 74 E CA 1.658 58.055 56.400 -0.004 0.000 0.804 74 E CB -0.072 29.626 29.700 -0.003 0.000 0.745 74 E HN 0.470 nan 8.360 nan 0.000 0.458 75 T N 0.467 115.016 114.554 -0.008 0.000 2.720 75 T HA -0.121 4.229 4.350 0.000 0.000 0.268 75 T C 2.085 176.781 174.700 -0.007 0.000 1.037 75 T CA 1.417 63.512 62.100 -0.009 0.000 1.144 75 T CB -0.326 68.532 68.868 -0.016 0.000 0.864 75 T HN -0.001 nan 8.240 nan 0.000 0.444 76 V N 1.095 121.002 119.914 -0.012 0.000 2.515 76 V HA -0.087 4.033 4.120 0.000 0.000 0.250 76 V C 2.648 178.744 176.094 0.003 0.000 1.058 76 V CA 1.381 63.672 62.300 -0.014 0.000 1.064 76 V CB -0.618 31.189 31.823 -0.027 0.000 0.675 76 V HN 0.339 nan 8.190 nan 0.000 0.461 77 R N -0.134 120.372 120.500 0.008 0.000 2.075 77 R HA -0.110 4.230 4.340 0.000 0.000 0.232 77 R C 2.175 178.501 176.300 0.042 0.000 1.126 77 R CA 1.434 57.547 56.100 0.022 0.000 0.963 77 R CB -0.180 30.130 30.300 0.016 0.000 0.858 77 R HN 0.435 nan 8.270 nan 0.000 0.435 78 V N 0.668 120.605 119.914 0.039 0.000 2.515 78 V HA -0.214 3.906 4.120 0.000 0.000 0.250 78 V C 2.257 178.399 176.094 0.079 0.000 1.058 78 V CA 1.515 63.852 62.300 0.060 0.000 1.064 78 V CB -0.345 31.498 31.823 0.034 0.000 0.675 78 V HN 0.374 nan 8.190 nan 0.000 0.461 79 M N -0.544 119.084 119.600 0.047 0.000 2.394 79 M HA -0.010 4.470 4.480 0.000 0.000 0.264 79 M C 1.940 178.292 176.300 0.087 0.000 1.073 79 M CA 1.478 56.806 55.300 0.047 0.000 1.111 79 M CB -0.076 32.526 32.600 0.002 0.000 1.401 79 M HN 0.406 nan 8.290 nan 0.000 0.448 80 A N -1.445 121.426 122.820 0.085 0.000 1.887 80 A HA 0.008 4.328 4.320 0.000 0.000 0.210 80 A C 2.052 179.729 177.584 0.155 0.000 1.221 80 A CA 1.173 53.276 52.037 0.110 0.000 0.635 80 A CB -0.674 18.363 19.000 0.061 0.000 0.881 80 A HN 0.368 nan 8.150 nan 0.000 0.456 81 S N -0.720 115.045 115.700 0.109 0.000 2.400 81 S HA -0.168 4.302 4.470 0.000 0.000 0.232 81 S C 1.841 176.487 174.600 0.077 0.000 1.025 81 S CA 1.156 59.403 58.200 0.078 0.000 0.993 81 S CB -0.495 62.737 63.200 0.054 0.000 0.808 81 S HN 0.646 nan 8.310 nan 0.000 0.478 82 H N -0.965 118.141 119.070 0.060 0.000 2.547 82 H HA 0.025 4.581 4.556 0.000 0.000 0.272 82 H C 1.711 177.093 175.328 0.089 0.000 0.989 82 H CA 0.827 56.907 56.048 0.054 0.000 1.214 82 H CB 0.010 29.800 29.762 0.047 0.000 1.389 82 H HN 0.536 nan 8.280 nan 0.000 0.577 83 Y N 0.578 120.932 120.300 0.089 0.000 2.269 83 Y HA -0.080 4.470 4.550 -0.000 0.000 0.294 83 Y C 2.256 178.159 175.900 0.004 0.000 1.120 83 Y CA 0.609 58.737 58.100 0.047 0.000 1.159 83 Y CB -0.199 38.283 38.460 0.036 0.000 1.024 83 Y HN 0.017 nan 8.280 nan 0.000 0.532 84 I N 0.477 121.025 120.570 -0.036 0.000 2.208 84 I HA -0.311 3.859 4.170 0.000 0.000 0.245 84 I C 1.832 177.847 176.117 -0.169 0.000 1.097 84 I CA 1.631 62.857 61.300 -0.124 0.000 1.363 84 I CB -1.223 36.761 38.000 -0.027 0.000 1.051 84 I HN 0.259 nan 8.210 nan 0.000 0.413 85 D N 1.119 121.424 120.400 -0.159 0.000 2.116 85 D HA -0.205 4.435 4.640 0.000 0.000 0.193 85 D C 2.040 178.224 176.300 -0.192 0.000 0.998 85 D CA 1.413 55.289 54.000 -0.207 0.000 0.836 85 D CB -0.135 40.437 40.800 -0.379 0.000 0.951 85 D HN 0.508 nan 8.370 nan 0.000 0.449 86 E N -0.626 119.459 120.200 -0.193 0.000 2.442 86 E HA 0.068 4.418 4.350 0.000 0.000 0.195 86 E C 1.965 178.468 176.600 -0.163 0.000 1.030 86 E CA 0.080 56.394 56.400 -0.143 0.000 0.869 86 E CB 0.576 30.235 29.700 -0.069 0.000 0.857 86 E HN 0.366 nan 8.360 nan 0.000 0.505 87 I N 0.358 120.787 120.570 -0.235 0.000 2.947 87 I HA -0.089 4.081 4.170 0.000 0.000 0.263 87 I C 2.253 178.283 176.117 -0.144 0.000 1.130 87 I CA 0.078 61.248 61.300 -0.217 0.000 1.448 87 I CB -0.037 37.761 38.000 -0.336 0.000 1.222 87 I HN -0.085 nan 8.210 nan 0.000 0.453 88 K N 1.234 121.550 120.400 -0.140 0.000 2.049 88 K HA -0.242 4.078 4.320 0.000 0.000 0.219 88 K C 1.857 178.411 176.600 -0.076 0.000 1.056 88 K CA 2.186 58.415 56.287 -0.096 0.000 0.946 88 K CB -0.495 31.951 32.500 -0.089 0.000 0.723 88 K HN 0.450 nan 8.250 nan 0.000 0.453 89 G N 0.043 108.796 108.800 -0.078 0.000 2.880 89 G HA2 -0.081 3.879 3.960 0.000 0.000 0.209 89 G HA3 -0.081 3.879 3.960 0.000 0.000 0.209 89 G C 1.145 176.014 174.900 -0.053 0.000 1.157 89 G CA -0.154 44.910 45.100 -0.060 0.000 0.779 89 G HN 0.121 nan 8.290 nan 0.000 0.539 90 L N 1.798 122.984 121.223 -0.062 0.000 2.395 90 L HA 0.098 4.438 4.340 0.000 0.000 0.218 90 L C 2.901 179.747 176.870 -0.040 0.000 1.130 90 L CA 1.968 56.778 54.840 -0.050 0.000 0.826 90 L CB -0.458 41.565 42.059 -0.059 0.000 0.941 90 L HN 0.314 nan 8.230 nan 0.000 0.451 91 T N -3.078 111.451 114.554 -0.042 0.000 2.684 91 T HA 0.369 4.719 4.350 0.000 0.000 0.253 91 T C 0.919 175.604 174.700 -0.026 0.000 1.057 91 T CA 1.136 63.217 62.100 -0.032 0.000 1.162 91 T CB -0.214 68.634 68.868 -0.034 0.000 0.868 91 T HN 0.312 nan 8.240 nan 0.000 0.409 92 K N 0.000 120.385 120.400 -0.026 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 nan 56.287 nan 0.000 0.838 92 K CB 0.000 nan 32.500 nan 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543