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 1unk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 4.738 124.931 120.200 -0.012 0.000 2.400 2 E HA 0.296 nan 4.350 nan 0.000 0.232 2 E C -1.513 175.074 176.600 -0.021 0.000 0.988 2 E CA -0.600 55.790 56.400 -0.017 0.000 0.823 2 E CB 0.115 29.803 29.700 -0.020 0.000 1.246 2 E HN 0.210 8.562 8.360 -0.015 0.000 0.441 3 L N 2.113 123.331 121.223 -0.008 0.000 2.371 3 L HA 0.032 nan 4.340 nan 0.000 0.272 3 L C -0.131 176.745 176.870 0.010 0.000 1.124 3 L CA -0.152 54.693 54.840 0.009 0.000 0.816 3 L CB 0.706 42.781 42.059 0.027 0.000 1.129 3 L HN -0.017 8.211 8.230 -0.003 0.000 0.448 4 K N 3.322 123.751 120.400 0.048 0.000 2.293 4 K HA 0.229 nan 4.320 nan 0.000 0.267 4 K C -0.634 176.072 176.600 0.178 0.000 1.010 4 K CA -1.015 55.292 56.287 0.033 0.000 0.875 4 K CB 0.231 32.677 32.500 -0.090 0.000 1.106 4 K HN 0.358 8.670 8.250 0.103 0.000 0.450 5 N N 3.366 122.134 118.700 0.114 0.000 2.432 5 N HA 0.025 nan 4.740 nan 0.000 0.174 5 N C -0.167 175.406 175.510 0.105 0.000 1.037 5 N CA 1.093 54.213 53.050 0.116 0.000 0.892 5 N CB 1.101 39.630 38.487 0.071 0.000 1.049 5 N HN 0.072 8.682 8.380 0.066 -0.190 0.442 6 S N -2.155 113.613 115.700 0.112 0.000 2.704 6 S HA 0.337 nan 4.470 nan 0.000 0.296 6 S C -0.183 174.525 174.600 0.180 0.000 1.138 6 S CA -1.529 56.728 58.200 0.095 0.000 0.875 6 S CB 3.287 66.514 63.200 0.046 0.000 1.151 6 S HN -0.512 8.162 8.310 0.103 -0.302 0.500 7 I N 0.866 121.489 120.570 0.088 0.000 2.394 7 I HA -0.347 nan 4.170 nan 0.000 0.251 7 I C 0.671 176.878 176.117 0.150 0.000 1.136 7 I CA 2.683 64.027 61.300 0.074 0.000 1.425 7 I CB 0.186 38.047 38.000 -0.231 0.000 1.079 7 I HN 0.755 8.972 8.210 0.011 0.000 0.425 8 S N -2.590 113.155 115.700 0.075 0.000 2.453 8 S HA -0.305 nan 4.470 nan 0.000 0.231 8 S C 0.401 175.075 174.600 0.122 0.000 1.005 8 S CA 2.435 60.683 58.200 0.080 0.000 0.949 8 S CB -0.827 62.388 63.200 0.025 0.000 0.774 8 S HN -0.194 8.121 8.310 0.038 0.017 0.510 9 D N 0.820 121.295 120.400 0.125 0.000 2.310 9 D HA -0.098 nan 4.640 nan 0.000 0.212 9 D C -0.988 175.320 176.300 0.014 0.000 0.965 9 D CA 2.449 56.474 54.000 0.042 0.000 0.879 9 D CB 0.723 41.522 40.800 -0.001 0.000 0.921 9 D HN -0.563 7.740 8.370 0.141 0.152 0.510 10 Y N -2.550 117.856 120.300 0.177 0.000 2.528 10 Y HA 0.108 nan 4.550 nan 0.000 0.335 10 Y C -1.236 174.792 175.900 0.213 0.000 1.093 10 Y CA -0.637 57.596 58.100 0.221 0.000 1.134 10 Y CB 3.600 42.264 38.460 0.340 0.000 1.253 10 Y HN -0.253 8.077 8.280 0.415 0.199 0.478 11 T N -3.472 111.281 114.554 0.331 0.000 2.940 11 T HA 0.444 nan 4.350 nan 0.000 0.288 11 T C 0.187 174.852 174.700 -0.058 0.000 1.033 11 T CA -2.847 59.347 62.100 0.158 0.000 1.033 11 T CB 2.757 71.685 68.868 0.100 0.000 1.079 11 T HN 0.052 8.681 8.240 0.370 -0.168 0.496 12 E N 3.905 123.946 120.200 -0.264 0.000 2.209 12 E HA -0.482 nan 4.350 nan 0.000 0.196 12 E C 1.111 177.576 176.600 -0.226 0.000 0.993 12 E CA 3.722 59.785 56.400 -0.560 0.000 0.819 12 E CB -0.140 29.376 29.700 -0.307 0.000 0.745 12 E HN 0.818 9.129 8.360 -0.081 0.000 0.477 13 A N -1.323 121.451 122.820 -0.076 0.000 1.898 13 A HA -0.130 nan 4.320 nan 0.000 0.214 13 A C 2.145 179.745 177.584 0.027 0.000 1.183 13 A CA 2.832 54.856 52.037 -0.020 0.000 0.622 13 A CB -0.563 18.438 19.000 0.002 0.000 0.824 13 A HN -0.563 7.528 8.150 -0.047 0.031 0.444 14 E N -0.049 120.212 120.200 0.101 0.000 2.106 14 E HA -0.337 nan 4.350 nan 0.000 0.192 14 E C 2.381 179.120 176.600 0.231 0.000 0.984 14 E CA 2.693 59.217 56.400 0.205 0.000 0.806 14 E CB -0.059 29.834 29.700 0.320 0.000 0.750 14 E HN -0.469 7.951 8.360 0.100 0.000 0.458 15 F N 0.360 120.289 119.950 -0.035 0.000 2.186 15 F HA -0.284 nan 4.527 nan 0.000 0.299 15 F C 1.530 177.238 175.800 -0.153 0.000 1.090 15 F CA 3.904 61.762 58.000 -0.236 0.000 1.307 15 F CB 0.361 39.084 39.000 -0.462 0.000 1.019 15 F HN 0.272 8.671 8.300 0.178 0.008 0.489 16 V N -0.216 119.669 119.914 -0.049 0.000 2.343 16 V HA -0.533 nan 4.120 nan 0.000 0.247 16 V C 1.906 177.932 176.094 -0.114 0.000 1.051 16 V CA 4.185 66.435 62.300 -0.084 0.000 1.036 16 V CB -0.976 30.818 31.823 -0.048 0.000 0.654 16 V HN -0.323 7.853 8.190 -0.023 0.000 0.451 17 Q N -0.272 119.487 119.800 -0.068 0.000 2.119 17 Q HA -0.265 nan 4.340 nan 0.000 0.201 17 Q C 2.039 177.982 176.000 -0.094 0.000 0.972 17 Q CA 2.410 58.180 55.803 -0.055 0.000 0.847 17 Q CB -0.519 28.216 28.738 -0.005 0.000 0.903 17 Q HN -0.344 7.831 8.270 -0.031 0.077 0.433 18 L N 0.244 121.386 121.223 -0.135 0.000 2.012 18 L HA -0.299 nan 4.340 nan 0.000 0.210 18 L C 1.728 178.438 176.870 -0.267 0.000 1.073 18 L CA 3.360 58.093 54.840 -0.178 0.000 0.748 18 L CB -0.425 41.475 42.059 -0.265 0.000 0.891 18 L HN -0.274 7.816 8.230 -0.117 0.070 0.431 19 L N -2.000 118.995 121.223 -0.381 0.000 2.083 19 L HA -0.390 nan 4.340 nan 0.000 0.209 19 L C 2.515 179.249 176.870 -0.226 0.000 1.083 19 L CA 2.719 57.352 54.840 -0.344 0.000 0.752 19 L CB -1.625 40.242 42.059 -0.320 0.000 0.899 19 L HN -0.083 7.870 8.230 -0.462 0.000 0.433 20 K N -1.062 119.240 120.400 -0.164 0.000 2.148 20 K HA -0.371 nan 4.320 nan 0.000 0.204 20 K C 2.595 179.133 176.600 -0.104 0.000 1.050 20 K CA 3.671 59.889 56.287 -0.116 0.000 0.942 20 K CB -0.404 32.047 32.500 -0.082 0.000 0.724 20 K HN -0.111 7.952 8.250 -0.162 0.090 0.446 21 E N -0.228 119.910 120.200 -0.102 0.000 2.047 21 E HA -0.257 nan 4.350 nan 0.000 0.191 21 E C 2.427 178.973 176.600 -0.090 0.000 0.987 21 E CA 2.550 58.903 56.400 -0.078 0.000 0.799 21 E CB -0.483 29.181 29.700 -0.060 0.000 0.752 21 E HN -0.401 7.793 8.360 -0.112 0.099 0.449 22 I N 0.151 120.643 120.570 -0.130 0.000 2.151 22 I HA -0.584 nan 4.170 nan 0.000 0.243 22 I C 2.005 178.040 176.117 -0.137 0.000 1.080 22 I CA 4.331 65.541 61.300 -0.150 0.000 1.339 22 I CB -0.243 37.604 38.000 -0.256 0.000 1.039 22 I HN -0.043 8.075 8.210 -0.153 0.000 0.409 23 E N -0.708 119.403 120.200 -0.150 0.000 2.058 23 E HA -0.437 nan 4.350 nan 0.000 0.194 23 E C 2.078 178.632 176.600 -0.077 0.000 0.997 23 E CA 3.384 59.711 56.400 -0.121 0.000 0.801 23 E CB -0.272 29.355 29.700 -0.121 0.000 0.746 23 E HN -0.352 7.906 8.360 -0.170 0.000 0.450 24 K N -1.186 119.171 120.400 -0.070 0.000 2.057 24 K HA -0.299 nan 4.320 nan 0.000 0.207 24 K C 3.199 179.775 176.600 -0.039 0.000 1.049 24 K CA 3.048 59.305 56.287 -0.049 0.000 0.931 24 K CB -0.042 32.430 32.500 -0.046 0.000 0.714 24 K HN -0.301 7.834 8.250 -0.081 0.066 0.440 25 E N -2.784 117.392 120.200 -0.041 0.000 2.285 25 E HA -0.178 nan 4.350 nan 0.000 0.194 25 E C 1.695 178.284 176.600 -0.018 0.000 0.997 25 E CA 1.600 57.984 56.400 -0.027 0.000 0.845 25 E CB -0.671 29.014 29.700 -0.024 0.000 0.782 25 E HN 0.120 8.260 8.360 -0.054 0.187 0.491 26 N N -1.596 117.091 118.700 -0.022 0.000 2.244 26 N HA -0.166 nan 4.740 nan 0.000 0.183 26 N C 1.533 177.040 175.510 -0.004 0.000 1.016 26 N CA 2.179 55.230 53.050 0.003 0.000 0.866 26 N CB 0.772 39.261 38.487 0.003 0.000 0.980 26 N HN -0.053 8.073 8.380 -0.042 0.228 0.430 27 V N -6.888 113.016 119.914 -0.017 0.000 3.649 27 V HA 0.206 nan 4.120 nan 0.000 0.275 27 V C -0.247 175.838 176.094 -0.015 0.000 1.281 27 V CA -0.658 61.632 62.300 -0.016 0.000 1.143 27 V CB -0.568 31.243 31.823 -0.021 0.000 0.892 27 V HN -0.538 7.536 8.190 -0.025 0.101 0.441 28 A N 0.599 123.410 122.820 -0.015 0.000 2.425 28 A HA -0.025 nan 4.320 nan 0.000 0.242 28 A C 0.138 177.715 177.584 -0.012 0.000 1.077 28 A CA 0.266 52.294 52.037 -0.014 0.000 0.781 28 A CB 0.551 19.543 19.000 -0.014 0.000 1.020 28 A HN -0.469 7.469 8.150 -0.016 0.203 0.494 29 A N 2.902 125.715 122.820 -0.011 0.000 1.940 29 A HA -0.185 nan 4.320 nan 0.000 0.219 29 A C 0.021 177.599 177.584 -0.010 0.000 1.176 29 A CA 2.107 54.138 52.037 -0.011 0.000 0.631 29 A CB -0.087 18.907 19.000 -0.009 0.000 0.814 29 A HN 0.498 8.641 8.150 -0.011 0.000 0.446 30 T N -5.375 109.174 114.554 -0.009 0.000 2.930 30 T HA 0.241 nan 4.350 nan 0.000 0.290 30 T C -0.642 174.053 174.700 -0.007 0.000 1.052 30 T CA -0.989 61.106 62.100 -0.008 0.000 1.017 30 T CB 2.313 71.177 68.868 -0.006 0.000 1.137 30 T HN -0.281 7.942 8.240 -0.009 0.012 0.511 31 D N -0.062 120.335 120.400 -0.006 0.000 2.368 31 D HA 0.262 nan 4.640 nan 0.000 0.218 31 D C 0.330 176.632 176.300 0.003 0.000 1.112 31 D CA 0.346 54.344 54.000 -0.002 0.000 0.834 31 D CB 0.079 40.875 40.800 -0.005 0.000 0.953 31 D HN 0.165 8.531 8.370 -0.006 0.000 0.505 32 D N 0.031 120.432 120.400 0.002 0.000 2.117 32 D HA -0.174 nan 4.640 nan 0.000 0.198 32 D C 1.970 178.275 176.300 0.007 0.000 0.982 32 D CA 3.202 57.205 54.000 0.004 0.000 0.828 32 D CB -0.175 40.627 40.800 0.002 0.000 0.967 32 D HN -0.002 8.300 8.370 -0.001 0.067 0.464 33 V N -0.859 119.057 119.914 0.003 0.000 2.346 33 V HA -0.169 nan 4.120 nan 0.000 0.244 33 V C 1.902 178.001 176.094 0.008 0.000 1.037 33 V CA 3.115 65.417 62.300 0.002 0.000 1.029 33 V CB -0.341 31.479 31.823 -0.005 0.000 0.663 33 V HN -0.054 8.136 8.190 -0.000 0.000 0.454 34 L N 0.081 121.308 121.223 0.007 0.000 2.021 34 L HA -0.486 nan 4.340 nan 0.000 0.215 34 L C 1.302 178.193 176.870 0.034 0.000 1.074 34 L CA 3.265 58.114 54.840 0.014 0.000 0.760 34 L CB -0.615 41.454 42.059 0.016 0.000 0.889 34 L HN -0.249 7.982 8.230 0.002 0.000 0.433 35 D N -1.893 118.527 120.400 0.034 0.000 2.182 35 D HA -0.282 nan 4.640 nan 0.000 0.201 35 D C 2.852 179.188 176.300 0.060 0.000 0.986 35 D CA 3.532 57.559 54.000 0.045 0.000 0.847 35 D CB -0.441 40.378 40.800 0.032 0.000 0.942 35 D HN 0.108 8.492 8.370 0.023 0.000 0.467 36 V N 0.106 120.051 119.914 0.051 0.000 2.407 36 V HA -0.233 nan 4.120 nan 0.000 0.245 36 V C 1.865 178.016 176.094 0.095 0.000 1.041 36 V CA 3.536 65.874 62.300 0.063 0.000 1.040 36 V CB -0.366 31.478 31.823 0.035 0.000 0.671 36 V HN -0.482 7.612 8.190 0.037 0.118 0.455 37 L N -1.436 119.834 121.223 0.077 0.000 2.093 37 L HA -0.398 nan 4.340 nan 0.000 0.208 37 L C 1.988 178.956 176.870 0.163 0.000 1.085 37 L CA 3.402 58.307 54.840 0.107 0.000 0.755 37 L CB -0.638 41.444 42.059 0.038 0.000 0.904 37 L HN -0.263 7.997 8.230 0.049 0.000 0.435 38 L N -2.082 119.215 121.223 0.123 0.000 2.056 38 L HA -0.463 nan 4.340 nan 0.000 0.207 38 L C 1.932 178.937 176.870 0.226 0.000 1.078 38 L CA 3.476 58.412 54.840 0.160 0.000 0.749 38 L CB -0.668 41.468 42.059 0.128 0.000 0.901 38 L HN 0.381 8.664 8.230 0.088 0.000 0.433 39 E N -0.635 119.673 120.200 0.179 0.000 2.110 39 E HA -0.460 nan 4.350 nan 0.000 0.193 39 E C 2.008 178.728 176.600 0.201 0.000 0.988 39 E CA 3.260 59.759 56.400 0.165 0.000 0.804 39 E CB -0.228 29.549 29.700 0.128 0.000 0.745 39 E HN -0.583 7.867 8.360 0.149 0.000 0.458 40 H N 0.564 119.714 119.070 0.133 0.000 2.293 40 H HA -0.266 nan 4.556 nan 0.000 0.300 40 H C 1.898 177.327 175.328 0.169 0.000 1.082 40 H CA 3.312 59.447 56.048 0.145 0.000 1.308 40 H CB 0.578 30.430 29.762 0.150 0.000 1.375 40 H HN -0.567 7.889 8.280 0.311 0.010 0.495 41 F N 0.102 120.075 119.950 0.038 0.000 2.091 41 F HA -0.484 nan 4.527 nan 0.000 0.299 41 F C 1.725 177.532 175.800 0.012 0.000 1.103 41 F CA 4.009 62.006 58.000 -0.006 0.000 1.228 41 F CB -0.214 38.774 39.000 -0.020 0.000 0.984 41 F HN 0.053 8.599 8.300 0.409 0.000 0.477 42 V N -0.628 119.280 119.914 -0.010 0.000 2.343 42 V HA -0.544 nan 4.120 nan 0.000 0.247 42 V C 2.086 178.102 176.094 -0.131 0.000 1.051 42 V CA 4.723 66.969 62.300 -0.089 0.000 1.036 42 V CB -0.878 30.996 31.823 0.085 0.000 0.654 42 V HN 0.064 8.394 8.190 0.233 0.000 0.451 43 K N -1.577 118.782 120.400 -0.069 0.000 2.097 43 K HA -0.215 nan 4.320 nan 0.000 0.205 43 K C 1.958 178.496 176.600 -0.103 0.000 1.050 43 K CA 3.045 59.299 56.287 -0.055 0.000 0.938 43 K CB 0.110 32.614 32.500 0.006 0.000 0.718 43 K HN -0.402 7.839 8.250 -0.015 0.000 0.442 44 I N -6.510 113.949 120.570 -0.186 0.000 2.584 44 I HA 0.020 nan 4.170 nan 0.000 0.255 44 I C 1.712 177.723 176.117 -0.177 0.000 1.145 44 I CA 1.650 62.866 61.300 -0.140 0.000 1.462 44 I CB 0.134 38.083 38.000 -0.084 0.000 1.102 44 I HN -0.065 7.997 8.210 -0.248 0.000 0.433 45 T N -3.818 110.554 114.554 -0.303 0.000 2.951 45 T HA -0.221 nan 4.350 nan 0.000 0.268 45 T C 1.035 175.634 174.700 -0.169 0.000 1.073 45 T CA 2.630 64.538 62.100 -0.319 0.000 1.134 45 T CB 0.130 68.676 68.868 -0.537 0.000 0.884 45 T HN -0.136 7.867 8.240 -0.396 0.000 0.479 46 E N -3.291 116.827 120.200 -0.135 0.000 3.065 46 E HA -0.600 nan 4.350 nan 0.000 0.277 46 E C -1.351 175.182 176.600 -0.111 0.000 1.008 46 E CA 1.003 57.374 56.400 -0.048 0.000 0.864 46 E CB -2.140 27.588 29.700 0.046 0.000 1.439 46 E HN -0.330 7.933 8.360 -0.163 0.000 0.445 47 H N 1.214 120.028 119.070 -0.426 0.000 2.620 47 H HA 0.152 nan 4.556 nan 0.000 0.313 47 H C -0.647 174.437 175.328 -0.407 0.000 1.075 47 H CA -2.564 52.999 56.048 -0.809 0.000 1.397 47 H CB 1.290 30.486 29.762 -0.943 0.000 1.446 47 H HN -0.860 7.232 8.280 -0.228 0.051 0.493 48 P HA -0.255 nan 4.420 nan 0.000 0.216 48 P C 0.119 177.466 177.300 0.079 0.000 1.150 48 P CA 1.827 64.893 63.100 -0.056 0.000 0.843 48 P CB 0.172 31.823 31.700 -0.081 0.000 0.787 49 D N -3.274 117.285 120.400 0.265 0.000 2.350 49 D HA -0.058 nan 4.640 nan 0.000 0.216 49 D C 0.867 177.213 176.300 0.077 0.000 0.968 49 D CA 1.116 55.194 54.000 0.130 0.000 0.894 49 D CB 0.416 41.228 40.800 0.020 0.000 0.909 49 D HN -0.564 8.148 8.370 0.571 0.000 0.520 50 G N -0.744 108.095 108.800 0.066 0.000 2.660 50 G HA2 -0.506 nan 3.960 nan 0.000 0.321 50 G HA3 -0.506 nan 3.960 nan 0.000 0.321 50 G C 0.867 175.887 174.900 0.199 0.000 1.246 50 G CA 2.056 47.213 45.100 0.094 0.000 1.000 50 G HN -0.150 8.030 8.290 0.073 0.154 0.550 51 T N 0.539 115.226 114.554 0.222 0.000 3.072 51 T HA -0.093 nan 4.350 nan 0.000 0.266 51 T C 1.745 176.541 174.700 0.159 0.000 1.127 51 T CA 1.901 64.132 62.100 0.218 0.000 1.107 51 T CB -0.916 68.105 68.868 0.255 0.000 0.910 51 T HN 0.202 8.558 8.240 0.193 0.000 0.513 52 D N 3.300 123.818 120.400 0.196 0.000 2.190 52 D HA -0.256 nan 4.640 nan 0.000 0.200 52 D C 1.925 178.284 176.300 0.098 0.000 0.992 52 D CA 3.224 57.380 54.000 0.260 0.000 0.854 52 D CB -0.871 40.073 40.800 0.240 0.000 0.936 52 D HN -0.165 8.276 8.370 0.185 0.040 0.462 53 L N -1.766 119.459 121.223 0.004 0.000 2.081 53 L HA -0.399 nan 4.340 nan 0.000 0.212 53 L C 1.606 178.393 176.870 -0.137 0.000 1.080 53 L CA 2.944 57.747 54.840 -0.061 0.000 0.754 53 L CB -0.156 41.901 42.059 -0.005 0.000 0.893 53 L HN -0.752 7.478 8.230 0.028 0.017 0.433 54 I N -2.756 117.638 120.570 -0.293 0.000 2.296 54 I HA -0.428 nan 4.170 nan 0.000 0.242 54 I C 1.758 177.516 176.117 -0.598 0.000 1.087 54 I CA 3.552 64.514 61.300 -0.563 0.000 1.393 54 I CB 0.245 37.693 38.000 -0.920 0.000 1.093 54 I HN -0.383 7.554 8.210 -0.223 0.140 0.421 55 Y N -3.569 116.559 120.300 -0.285 0.000 2.395 55 Y HA -0.217 nan 4.550 nan 0.000 0.293 55 Y C 0.483 176.001 175.900 -0.636 0.000 1.123 55 Y CA 3.017 60.812 58.100 -0.509 0.000 1.227 55 Y CB 0.623 38.655 38.460 -0.714 0.000 1.012 55 Y HN -0.623 7.395 8.280 -0.437 0.000 0.552 56 Y N -2.312 118.024 120.300 0.060 0.000 2.658 56 Y HA 0.299 nan 4.550 nan 0.000 0.362 56 Y C -2.407 173.490 175.900 -0.005 0.000 1.017 56 Y CA -3.235 54.884 58.100 0.032 0.000 1.134 56 Y CB -0.678 37.806 38.460 0.040 0.000 1.144 56 Y HN -0.282 7.865 8.280 -0.043 0.107 0.655 57 P HA 0.016 nan 4.420 nan 0.000 0.271 57 P C -1.113 176.223 177.300 0.061 0.000 1.218 57 P CA -0.175 62.950 63.100 0.041 0.000 0.780 57 P CB 0.746 32.447 31.700 0.002 0.000 0.901 58 S N 3.739 119.467 115.700 0.047 0.000 2.573 58 S HA -0.108 nan 4.470 nan 0.000 0.277 58 S C 0.551 175.175 174.600 0.040 0.000 1.346 58 S CA 0.703 58.931 58.200 0.046 0.000 1.034 58 S CB 0.524 63.750 63.200 0.044 0.000 0.879 58 S HN 0.055 8.387 8.310 0.037 0.000 0.528 59 D N 2.668 123.090 120.400 0.037 0.000 2.133 59 D HA -0.164 nan 4.640 nan 0.000 0.195 59 D C 0.980 177.296 176.300 0.027 0.000 0.997 59 D CA 2.282 56.300 54.000 0.031 0.000 0.840 59 D CB -0.294 40.522 40.800 0.027 0.000 0.947 59 D HN 0.395 8.788 8.370 0.037 0.000 0.452 60 N N -0.292 118.425 118.700 0.028 0.000 2.043 60 N HA -0.222 nan 4.740 nan 0.000 0.193 60 N C 0.488 176.013 175.510 0.025 0.000 1.037 60 N CA 1.088 54.154 53.050 0.027 0.000 0.851 60 N CB -0.569 37.937 38.487 0.031 0.000 1.027 60 N HN 0.286 8.684 8.380 0.031 0.000 0.422 61 R N 0.422 120.938 120.500 0.028 0.000 2.574 61 R HA 0.145 nan 4.340 nan 0.000 0.266 61 R C -1.369 174.941 176.300 0.016 0.000 1.157 61 R CA -0.662 55.453 56.100 0.025 0.000 1.187 61 R CB 0.953 31.271 30.300 0.030 0.000 1.179 61 R HN -0.443 7.846 8.270 0.031 0.000 0.600 62 D N -0.875 119.530 120.400 0.009 0.000 2.553 62 D HA -0.013 nan 4.640 nan 0.000 0.249 62 D C -1.079 175.211 176.300 -0.017 0.000 1.062 62 D CA -1.785 52.214 54.000 -0.002 0.000 1.085 62 D CB 2.674 43.471 40.800 -0.004 0.000 1.350 62 D HN -0.046 8.331 8.370 0.012 0.000 0.575 63 D N -5.447 114.932 120.400 -0.035 0.000 2.561 63 D HA 0.035 nan 4.640 nan 0.000 0.232 63 D C -0.076 176.179 176.300 -0.076 0.000 1.198 63 D CA -0.929 53.031 54.000 -0.067 0.000 0.826 63 D CB -1.102 39.641 40.800 -0.096 0.000 0.992 63 D HN 0.027 8.379 8.370 -0.031 0.000 0.490 64 S N -0.472 115.199 115.700 -0.049 0.000 2.614 64 S HA 0.277 nan 4.470 nan 0.000 0.265 64 S C -0.403 174.167 174.600 -0.049 0.000 1.303 64 S CA -2.285 55.885 58.200 -0.050 0.000 1.000 64 S CB 0.634 63.816 63.200 -0.029 0.000 0.935 64 S HN -0.661 7.778 8.310 -0.031 -0.148 0.551 65 P HA -0.164 nan 4.420 nan 0.000 0.216 65 P C 1.523 178.826 177.300 0.005 0.000 1.150 65 P CA 2.857 65.927 63.100 -0.049 0.000 0.837 65 P CB 0.016 31.675 31.700 -0.068 0.000 0.786 66 E N -2.309 117.893 120.200 0.004 0.000 2.072 66 E HA -0.224 nan 4.350 nan 0.000 0.191 66 E C 2.487 179.115 176.600 0.047 0.000 0.985 66 E CA 3.936 60.352 56.400 0.027 0.000 0.801 66 E CB -0.861 28.848 29.700 0.015 0.000 0.750 66 E HN 0.465 8.804 8.360 -0.011 0.014 0.452 67 G N -0.604 108.215 108.800 0.031 0.000 2.408 67 G HA2 -0.222 nan 3.960 nan 0.000 0.217 67 G HA3 -0.222 nan 3.960 nan 0.000 0.217 67 G C 1.281 176.217 174.900 0.060 0.000 1.150 67 G CA 1.867 46.990 45.100 0.039 0.000 0.776 67 G HN -0.430 7.787 8.290 0.012 0.080 0.542 68 I N 2.160 122.766 120.570 0.060 0.000 2.202 68 I HA -0.478 nan 4.170 nan 0.000 0.242 68 I C 1.525 177.762 176.117 0.200 0.000 1.091 68 I CA 4.053 65.416 61.300 0.105 0.000 1.368 68 I CB -0.073 37.973 38.000 0.077 0.000 1.058 68 I HN -0.286 7.943 8.210 0.033 0.000 0.410 69 V N 0.360 120.409 119.914 0.225 0.000 2.332 69 V HA -0.560 nan 4.120 nan 0.000 0.248 69 V C 1.592 177.838 176.094 0.253 0.000 1.055 69 V CA 4.994 67.471 62.300 0.295 0.000 1.038 69 V CB -1.171 30.763 31.823 0.185 0.000 0.651 69 V HN 0.115 8.406 8.190 0.169 0.000 0.450 70 K N -0.936 119.564 120.400 0.167 0.000 2.097 70 K HA -0.416 nan 4.320 nan 0.000 0.206 70 K C 1.679 178.365 176.600 0.144 0.000 1.049 70 K CA 3.645 60.017 56.287 0.142 0.000 0.933 70 K CB -0.250 32.309 32.500 0.097 0.000 0.717 70 K HN 0.012 8.343 8.250 0.135 0.000 0.442 71 E N -0.162 120.121 120.200 0.139 0.000 2.051 71 E HA -0.265 nan 4.350 nan 0.000 0.192 71 E C 2.386 179.103 176.600 0.195 0.000 0.991 71 E CA 2.986 59.471 56.400 0.141 0.000 0.799 71 E CB -0.327 29.427 29.700 0.090 0.000 0.748 71 E HN -0.485 7.864 8.360 0.129 0.089 0.449 72 I N 0.168 120.851 120.570 0.188 0.000 2.179 72 I HA -0.573 nan 4.170 nan 0.000 0.242 72 I C 1.938 178.150 176.117 0.159 0.000 1.088 72 I CA 4.068 65.481 61.300 0.188 0.000 1.357 72 I CB -0.163 37.891 38.000 0.091 0.000 1.051 72 I HN -0.009 8.317 8.210 0.192 0.000 0.409 73 K N -0.518 119.950 120.400 0.114 0.000 2.063 73 K HA -0.441 nan 4.320 nan 0.000 0.208 73 K C 2.509 179.141 176.600 0.054 0.000 1.048 73 K CA 4.038 60.349 56.287 0.041 0.000 0.928 73 K CB -0.341 32.244 32.500 0.141 0.000 0.713 73 K HN 0.006 8.368 8.250 0.186 0.000 0.442 74 E N -1.020 119.248 120.200 0.113 0.000 2.072 74 E HA -0.319 nan 4.350 nan 0.000 0.191 74 E C 2.115 178.777 176.600 0.103 0.000 0.985 74 E CA 2.791 59.248 56.400 0.095 0.000 0.801 74 E CB -0.205 29.564 29.700 0.116 0.000 0.750 74 E HN -0.469 7.968 8.360 0.142 0.008 0.452 75 W N 0.422 121.727 121.300 0.009 0.000 2.402 75 W HA -0.339 nan 4.660 nan 0.000 0.286 75 W C 1.809 178.293 176.519 -0.059 0.000 1.221 75 W CA 3.928 61.273 57.345 -0.000 0.000 1.257 75 W CB 0.226 29.736 29.460 0.082 0.000 1.120 75 W HN -0.169 8.239 8.180 0.380 0.000 0.551 76 R N -2.213 118.212 120.500 -0.124 0.000 2.090 76 R HA -0.438 nan 4.340 nan 0.000 0.228 76 R C 2.177 178.284 176.300 -0.322 0.000 1.110 76 R CA 3.588 59.488 56.100 -0.334 0.000 0.973 76 R CB -0.374 29.818 30.300 -0.179 0.000 0.869 76 R HN 0.148 8.496 8.270 0.130 0.000 0.440 77 A N -0.748 121.950 122.820 -0.203 0.000 1.872 77 A HA -0.107 nan 4.320 nan 0.000 0.214 77 A C 2.278 179.746 177.584 -0.194 0.000 1.187 77 A CA 2.732 54.672 52.037 -0.161 0.000 0.614 77 A CB -0.960 17.986 19.000 -0.090 0.000 0.826 77 A HN 0.012 8.081 8.150 -0.136 0.000 0.442 78 A N -0.861 121.832 122.820 -0.212 0.000 1.948 78 A HA -0.293 nan 4.320 nan 0.000 0.220 78 A C 1.435 178.844 177.584 -0.292 0.000 1.177 78 A CA 2.706 54.615 52.037 -0.214 0.000 0.636 78 A CB -0.470 18.416 19.000 -0.190 0.000 0.815 78 A HN 0.179 8.220 8.150 -0.181 0.000 0.449 79 N N -2.994 115.428 118.700 -0.463 0.000 2.314 79 N HA 0.008 nan 4.740 nan 0.000 0.200 79 N C 0.064 175.382 175.510 -0.321 0.000 1.135 79 N CA -0.299 52.477 53.050 -0.457 0.000 0.835 79 N CB 0.323 38.356 38.487 -0.757 0.000 0.989 79 N HN -0.478 7.453 8.380 -0.576 0.103 0.478 80 G N -0.141 108.508 108.800 -0.252 0.000 2.341 80 G HA2 -0.471 nan 3.960 nan 0.000 0.292 80 G HA3 -0.471 nan 3.960 nan 0.000 0.292 80 G C -0.997 173.797 174.900 -0.177 0.000 1.021 80 G CA 0.980 45.972 45.100 -0.179 0.000 0.905 80 G HN 0.070 7.994 8.290 -0.253 0.214 0.508 81 K N 0.190 120.456 120.400 -0.223 0.000 2.156 81 K HA 0.417 nan 4.320 nan 0.000 0.250 81 K C -2.074 174.429 176.600 -0.162 0.000 0.955 81 K CA -2.971 53.204 56.287 -0.187 0.000 0.855 81 K CB 1.282 33.645 32.500 -0.229 0.000 1.101 81 K HN -0.057 8.012 8.250 -0.278 0.015 0.434 82 P HA 0.064 nan 4.420 nan 0.000 0.269 82 P C -0.977 176.221 177.300 -0.170 0.000 1.209 82 P CA -0.088 62.943 63.100 -0.115 0.000 0.776 82 P CB 0.897 32.551 31.700 -0.077 0.000 0.876 83 G N 1.185 109.875 108.800 -0.183 0.000 2.773 83 G HA2 -0.062 nan 3.960 nan 0.000 0.186 83 G HA3 -0.062 nan 3.960 nan 0.000 0.186 83 G C -1.031 173.676 174.900 -0.321 0.000 1.411 83 G CA -1.359 43.539 45.100 -0.337 0.000 1.054 83 G HN 0.209 8.425 8.290 -0.124 0.000 0.579 84 F N -1.414 118.516 119.950 -0.033 0.000 2.331 84 F HA -0.043 nan 4.527 nan 0.000 0.293 84 F C 0.114 175.927 175.800 0.022 0.000 1.277 84 F CA 0.426 58.423 58.000 -0.004 0.000 1.204 84 F CB 1.107 40.108 39.000 0.002 0.000 1.374 84 F HN -0.490 7.542 8.300 -0.446 0.000 0.520 85 K N 1.055 121.631 120.400 0.293 0.000 2.338 85 K HA -0.091 nan 4.320 nan 0.000 0.290 85 K C -0.580 176.111 176.600 0.151 0.000 1.069 85 K CA -0.123 56.263 56.287 0.165 0.000 0.941 85 K CB 0.207 32.794 32.500 0.146 0.000 1.023 85 K HN 0.366 8.756 8.250 0.405 0.104 0.477 86 Q N 3.988 123.851 119.800 0.106 0.000 2.286 86 Q HA -0.093 nan 4.340 nan 0.000 0.267 86 Q C 0.025 176.064 176.000 0.067 0.000 1.028 86 Q CA 0.678 56.533 55.803 0.088 0.000 0.901 86 Q CB 0.673 29.447 28.738 0.061 0.000 1.183 86 Q HN 0.346 8.667 8.270 0.085 0.000 0.392 87 G N 0.000 108.839 108.800 0.065 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 nan 3.960 nan 0.000 0.244 87 G CA 0.000 45.128 45.100 0.047 0.000 0.502 87 G HN 0.000 8.335 8.290 0.075 0.000 0.925