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 1an2_1_A DATA FIRST_RESID 22 DATA SEQUENCE ADKRAHHNAL ERKRRDHIKD SFHSLRDSVP SLQGEKASRA QILDKATEYI DATA SEQUENCE QYMRRKNHTH QQDIDDLKRQ NALLEQQVRA LEKARS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.607 177.584 0.038 0.000 1.274 22 A CA 0.000 52.055 52.037 0.029 0.000 0.836 22 A CB 0.000 19.015 19.000 0.026 0.000 0.831 23 D N 2.267 122.697 120.400 0.050 0.000 2.402 23 D HA 0.134 4.776 4.640 0.004 0.000 0.268 23 D C 0.482 176.834 176.300 0.086 0.000 1.294 23 D CA 0.755 54.789 54.000 0.057 0.000 0.945 23 D CB 1.248 42.081 40.800 0.056 0.000 1.112 23 D HN 0.448 nan 8.370 nan 0.000 0.517 24 K N 1.905 122.346 120.400 0.069 0.000 2.477 24 K HA 0.146 4.469 4.320 0.004 0.000 0.208 24 K C 1.328 177.986 176.600 0.096 0.000 1.117 24 K CA 0.010 56.339 56.287 0.070 0.000 1.039 24 K CB 0.724 33.245 32.500 0.035 0.000 0.937 24 K HN 0.129 nan 8.250 nan 0.000 0.570 25 R N -0.445 120.109 120.500 0.090 0.000 1.986 25 R HA 0.332 4.674 4.340 0.004 0.000 0.208 25 R C 1.803 178.164 176.300 0.102 0.000 1.376 25 R CA 0.782 56.943 56.100 0.100 0.000 1.075 25 R CB -0.670 29.661 30.300 0.053 0.000 0.925 25 R HN 0.085 nan 8.270 nan 0.000 0.475 26 A N 1.941 124.787 122.820 0.043 0.000 2.223 26 A HA -0.338 3.985 4.320 0.004 0.000 0.247 26 A C 1.796 179.390 177.584 0.016 0.000 2.041 26 A CA 2.348 54.379 52.037 -0.010 0.000 0.965 26 A CB -1.824 17.131 19.000 -0.074 0.000 0.749 26 A HN 0.548 nan 8.150 nan 0.000 0.510 27 H N -1.708 117.397 119.070 0.058 0.000 2.520 27 H HA -0.174 4.382 4.556 0.001 0.000 0.295 27 H C 1.979 177.379 175.328 0.119 0.000 1.096 27 H CA 2.100 58.187 56.048 0.066 0.000 1.249 27 H CB -0.251 29.540 29.762 0.050 0.000 1.365 27 H HN 0.825 nan 8.280 nan 0.000 0.556 28 H N 0.703 119.837 119.070 0.107 0.000 2.284 28 H HA 0.022 4.580 4.556 0.004 0.000 0.314 28 H C 1.753 177.106 175.328 0.042 0.000 1.058 28 H CA 1.363 57.450 56.048 0.065 0.000 1.394 28 H CB -0.309 29.480 29.762 0.045 0.000 1.431 28 H HN 0.271 nan 8.280 nan 0.000 0.537 29 N N -0.085 118.601 118.700 -0.022 0.000 2.314 29 N HA -0.220 4.523 4.740 0.004 0.000 0.191 29 N C 1.608 177.080 175.510 -0.063 0.000 1.007 29 N CA 0.808 53.798 53.050 -0.101 0.000 0.883 29 N CB -0.014 38.447 38.487 -0.043 0.000 0.969 29 N HN 0.424 nan 8.380 nan 0.000 0.441 30 A N 0.487 123.301 122.820 -0.009 0.000 1.984 30 A HA 0.111 4.434 4.320 0.004 0.000 0.214 30 A C 2.093 179.698 177.584 0.033 0.000 1.173 30 A CA 0.185 52.225 52.037 0.006 0.000 0.673 30 A CB -0.251 18.749 19.000 0.001 0.000 0.830 30 A HN 0.122 nan 8.150 nan 0.000 0.453 31 L N -0.374 120.891 121.223 0.070 0.000 2.017 31 L HA -0.169 4.174 4.340 0.004 0.000 0.208 31 L C 2.498 179.389 176.870 0.035 0.000 1.073 31 L CA 1.395 56.287 54.840 0.087 0.000 0.745 31 L CB -0.308 41.846 42.059 0.157 0.000 0.894 31 L HN 0.382 nan 8.230 nan 0.000 0.432 32 E N -0.271 119.906 120.200 -0.038 0.000 2.401 32 E HA -0.190 4.162 4.350 0.004 0.000 0.199 32 E C 2.115 178.700 176.600 -0.025 0.000 1.023 32 E CA 0.711 57.077 56.400 -0.057 0.000 0.859 32 E CB 0.093 29.705 29.700 -0.147 0.000 0.780 32 E HN 0.414 nan 8.360 nan 0.000 0.523 33 R N -0.107 120.384 120.500 -0.014 0.000 2.246 33 R HA -0.009 4.334 4.340 0.004 0.000 0.199 33 R C 1.979 178.295 176.300 0.027 0.000 0.984 33 R CA 0.451 56.551 56.100 0.000 0.000 1.015 33 R CB 0.240 30.534 30.300 -0.008 0.000 0.930 33 R HN -0.165 nan 8.270 nan 0.000 0.475 34 K N 0.734 121.160 120.400 0.042 0.000 2.211 34 K HA -0.007 4.315 4.320 0.004 0.000 0.201 34 K C 1.886 178.549 176.600 0.104 0.000 1.052 34 K CA 0.845 57.173 56.287 0.067 0.000 0.973 34 K CB 0.090 32.634 32.500 0.073 0.000 0.766 34 K HN -0.063 nan 8.250 nan 0.000 0.466 35 R N 0.561 121.110 120.500 0.082 0.000 2.082 35 R HA -0.092 4.251 4.340 0.004 0.000 0.228 35 R C 2.000 178.359 176.300 0.097 0.000 1.140 35 R CA 1.732 57.880 56.100 0.080 0.000 0.920 35 R CB -0.267 30.052 30.300 0.031 0.000 0.828 35 R HN 0.037 nan 8.270 nan 0.000 0.430 36 R N 0.500 121.034 120.500 0.056 0.000 2.140 36 R HA -0.194 4.148 4.340 0.004 0.000 0.250 36 R C 2.111 178.458 176.300 0.079 0.000 1.150 36 R CA 1.980 58.111 56.100 0.052 0.000 0.966 36 R CB -0.520 29.791 30.300 0.018 0.000 0.869 36 R HN 0.488 nan 8.270 nan 0.000 0.445 37 D N -0.414 120.035 120.400 0.080 0.000 2.092 37 D HA -0.183 4.460 4.640 0.004 0.000 0.193 37 D C 1.830 178.203 176.300 0.122 0.000 0.994 37 D CA 1.116 55.163 54.000 0.078 0.000 0.828 37 D CB -0.426 40.407 40.800 0.054 0.000 0.963 37 D HN 0.283 nan 8.370 nan 0.000 0.450 38 H N 0.595 119.687 119.070 0.038 0.000 2.501 38 H HA -0.146 4.413 4.556 0.004 0.000 0.296 38 H C 1.806 177.163 175.328 0.048 0.000 1.115 38 H CA 0.849 56.918 56.048 0.035 0.000 1.242 38 H CB 0.153 29.931 29.762 0.027 0.000 1.363 38 H HN 0.178 nan 8.280 nan 0.000 0.537 39 I N 0.286 121.004 120.570 0.248 0.000 2.594 39 I HA -0.143 4.030 4.170 0.004 0.000 0.237 39 I C 2.527 178.798 176.117 0.258 0.000 1.071 39 I CA 0.483 61.937 61.300 0.257 0.000 1.427 39 I CB -1.290 36.848 38.000 0.230 0.000 1.218 39 I HN 0.085 nan 8.210 nan 0.000 0.444 40 K N 1.138 121.639 120.400 0.168 0.000 2.259 40 K HA -0.266 4.057 4.320 0.004 0.000 0.206 40 K C 1.261 177.989 176.600 0.213 0.000 1.044 40 K CA 2.044 58.417 56.287 0.144 0.000 0.931 40 K CB -0.007 32.538 32.500 0.075 0.000 0.726 40 K HN 0.364 nan 8.250 nan 0.000 0.467 41 D N -0.252 120.243 120.400 0.158 0.000 2.355 41 D HA -0.003 4.640 4.640 0.004 0.000 0.233 41 D C 1.650 177.827 176.300 -0.205 0.000 0.997 41 D CA 0.848 54.935 54.000 0.145 0.000 0.920 41 D CB -0.376 40.489 40.800 0.108 0.000 1.063 41 D HN 0.062 nan 8.370 nan 0.000 0.465 42 S N 0.322 115.975 115.700 -0.078 0.000 2.571 42 S HA -0.068 4.405 4.470 0.004 0.000 0.245 42 S C 1.308 175.798 174.600 -0.184 0.000 0.976 42 S CA 0.204 58.319 58.200 -0.142 0.000 0.954 42 S CB -0.288 62.930 63.200 0.031 0.000 0.756 42 S HN 0.162 nan 8.310 nan 0.000 0.535 43 F N 1.914 121.753 119.950 -0.185 0.000 2.220 43 F HA -0.002 4.527 4.527 0.004 0.000 0.290 43 F C 2.542 178.273 175.800 -0.116 0.000 1.080 43 F CA 1.185 59.124 58.000 -0.102 0.000 1.318 43 F CB -0.279 38.709 39.000 -0.019 0.000 1.063 43 F HN 0.397 nan 8.300 nan 0.000 0.498 44 H N -2.237 116.947 119.070 0.190 0.000 2.456 44 H HA -0.053 4.505 4.556 0.004 0.000 0.296 44 H C 1.932 177.272 175.328 0.020 0.000 1.079 44 H CA 1.395 57.500 56.048 0.096 0.000 1.322 44 H CB -0.842 28.960 29.762 0.068 0.000 1.388 44 H HN 0.143 nan 8.280 nan 0.000 0.538 45 S N 1.301 116.673 115.700 -0.546 0.000 2.383 45 S HA -0.096 4.377 4.470 0.004 0.000 0.229 45 S C 2.233 176.734 174.600 -0.166 0.000 1.030 45 S CA 1.041 59.073 58.200 -0.280 0.000 1.002 45 S CB -0.267 62.740 63.200 -0.322 0.000 0.829 45 S HN 0.363 nan 8.310 nan 0.000 0.467 46 L N 1.212 122.308 121.223 -0.212 0.000 1.993 46 L HA -0.075 4.268 4.340 0.004 0.000 0.206 46 L C 2.716 179.509 176.870 -0.128 0.000 1.074 46 L CA 1.455 56.169 54.840 -0.209 0.000 0.746 46 L CB -0.472 41.382 42.059 -0.341 0.000 0.896 46 L HN 0.281 nan 8.230 nan 0.000 0.435 47 R N 0.150 120.622 120.500 -0.047 0.000 2.132 47 R HA -0.276 4.067 4.340 0.004 0.000 0.233 47 R C 1.789 178.082 176.300 -0.012 0.000 1.125 47 R CA 2.663 58.768 56.100 0.008 0.000 0.914 47 R CB -0.561 29.797 30.300 0.097 0.000 0.845 47 R HN 0.360 nan 8.270 nan 0.000 0.431 48 D N 0.072 120.491 120.400 0.032 0.000 2.221 48 D HA -0.127 4.515 4.640 0.004 0.000 0.204 48 D C 1.476 177.757 176.300 -0.031 0.000 0.982 48 D CA 1.436 55.449 54.000 0.022 0.000 0.857 48 D CB -0.260 40.583 40.800 0.071 0.000 0.934 48 D HN 0.302 nan 8.370 nan 0.000 0.475 49 S N 0.126 115.786 115.700 -0.068 0.000 2.881 49 S HA 0.114 4.586 4.470 0.004 0.000 0.228 49 S C 0.226 174.686 174.600 -0.234 0.000 0.965 49 S CA -0.272 57.853 58.200 -0.125 0.000 0.998 49 S CB -0.824 62.294 63.200 -0.136 0.000 0.795 49 S HN 0.101 nan 8.310 nan 0.000 0.518 50 V N -1.239 118.556 119.914 -0.198 0.000 3.077 50 V HA 0.802 4.925 4.120 0.004 0.000 0.299 50 V C -3.234 172.814 176.094 -0.076 0.000 1.276 50 V CA -2.090 60.035 62.300 -0.293 0.000 0.993 50 V CB 2.288 33.899 31.823 -0.353 0.000 1.076 50 V HN 0.127 nan 8.190 nan 0.000 0.434 51 P HA 0.564 nan 4.420 nan 0.000 0.290 51 P C -0.166 177.201 177.300 0.111 0.000 1.283 51 P CA 0.379 63.529 63.100 0.084 0.000 0.869 51 P CB 1.799 33.574 31.700 0.124 0.000 1.100 52 S N 0.487 116.223 115.700 0.061 0.000 3.424 52 S HA -0.081 4.392 4.470 0.004 0.000 0.276 52 S C -0.044 174.577 174.600 0.034 0.000 1.280 52 S CA 0.512 58.737 58.200 0.042 0.000 0.801 52 S CB -2.651 60.574 63.200 0.041 0.000 1.010 52 S HN 0.434 nan 8.310 nan 0.000 0.673 53 L N 0.786 122.026 121.223 0.029 0.000 3.500 53 L HA 0.314 4.656 4.340 0.004 0.000 0.320 53 L C 0.975 177.857 176.870 0.020 0.000 1.205 53 L CA 0.390 55.245 54.840 0.025 0.000 1.117 53 L CB 0.421 42.496 42.059 0.026 0.000 1.542 53 L HN 0.700 nan 8.230 nan 0.000 0.622 54 Q N 1.675 121.486 119.800 0.018 0.000 2.426 54 Q HA -0.220 4.123 4.340 0.004 0.000 0.359 54 Q C 0.606 176.613 176.000 0.012 0.000 1.381 54 Q CA 1.054 56.865 55.803 0.014 0.000 1.060 54 Q CB -2.297 26.448 28.738 0.011 0.000 1.253 54 Q HN 0.573 nan 8.270 nan 0.000 0.363 55 G N 0.975 109.783 108.800 0.013 0.000 2.471 55 G HA2 -0.280 3.682 3.960 0.004 0.000 0.301 55 G HA3 -0.280 3.682 3.960 0.004 0.000 0.301 55 G C -0.151 174.754 174.900 0.009 0.000 0.902 55 G CA 1.234 46.341 45.100 0.011 0.000 1.002 55 G HN 0.722 nan 8.290 nan 0.000 0.509 56 E N -1.021 119.187 120.200 0.014 0.000 2.378 56 E HA 0.388 4.740 4.350 0.004 0.000 0.283 56 E C 0.683 177.292 176.600 0.016 0.000 0.979 56 E CA -0.568 55.839 56.400 0.011 0.000 0.795 56 E CB 1.698 31.401 29.700 0.005 0.000 1.221 56 E HN 0.540 nan 8.360 nan 0.000 0.428 57 K N 1.097 121.505 120.400 0.013 0.000 2.458 57 K HA -0.206 4.116 4.320 0.004 0.000 0.146 57 K C -0.440 176.172 176.600 0.020 0.000 1.423 57 K CA 0.893 57.187 56.287 0.012 0.000 0.757 57 K CB -1.130 31.373 32.500 0.004 0.000 0.547 57 K HN 1.391 nan 8.250 nan 0.000 1.002 58 A N -0.947 121.881 122.820 0.013 0.000 2.435 58 A HA 0.123 4.446 4.320 0.004 0.000 0.686 58 A C 0.289 177.883 177.584 0.017 0.000 0.138 58 A CA 0.271 52.318 52.037 0.017 0.000 0.025 58 A CB -1.727 17.288 19.000 0.026 0.000 3.974 58 A HN 1.596 nan 8.150 nan 0.000 0.548 59 S N 1.115 116.818 115.700 0.006 0.000 2.546 59 S HA 0.053 4.526 4.470 0.004 0.000 0.298 59 S C 1.322 175.920 174.600 -0.002 0.000 1.277 59 S CA 0.860 59.055 58.200 -0.008 0.000 1.033 59 S CB 0.146 63.346 63.200 -0.001 0.000 0.760 59 S HN 1.691 nan 8.310 nan 0.000 0.488 60 R N -0.053 120.404 120.500 -0.072 0.000 2.555 60 R HA 0.460 4.802 4.340 0.004 0.000 0.272 60 R C 0.874 177.167 176.300 -0.012 0.000 1.089 60 R CA 0.433 56.450 56.100 -0.140 0.000 1.126 60 R CB -0.309 29.615 30.300 -0.625 0.000 1.250 60 R HN 0.580 nan 8.270 nan 0.000 0.551 61 A N -0.188 122.653 122.820 0.035 0.000 2.211 61 A HA 0.110 4.433 4.320 0.004 0.000 0.208 61 A C 1.712 179.341 177.584 0.076 0.000 1.250 61 A CA -0.105 51.966 52.037 0.057 0.000 0.935 61 A CB 0.366 19.378 19.000 0.020 0.000 0.982 61 A HN 0.384 nan 8.150 nan 0.000 0.490 62 Q N -0.310 119.532 119.800 0.071 0.000 2.391 62 Q HA 0.282 4.625 4.340 0.004 0.000 0.211 62 Q C 1.483 177.533 176.000 0.083 0.000 0.908 62 Q CA 0.457 56.298 55.803 0.063 0.000 0.920 62 Q CB -0.032 28.732 28.738 0.043 0.000 1.056 62 Q HN 0.688 nan 8.270 nan 0.000 0.523 63 I N 0.182 120.831 120.570 0.131 0.000 2.454 63 I HA -0.251 3.921 4.170 0.004 0.000 0.254 63 I C 1.684 177.861 176.117 0.100 0.000 1.156 63 I CA 0.884 62.269 61.300 0.143 0.000 1.433 63 I CB -0.213 37.970 38.000 0.304 0.000 1.082 63 I HN 0.276 nan 8.210 nan 0.000 0.432 64 L N 0.046 121.347 121.223 0.131 0.000 2.034 64 L HA -0.120 4.223 4.340 0.004 0.000 0.203 64 L C 2.226 179.130 176.870 0.055 0.000 1.074 64 L CA 1.190 56.077 54.840 0.078 0.000 0.748 64 L CB -0.799 41.325 42.059 0.107 0.000 0.905 64 L HN 0.214 nan 8.230 nan 0.000 0.439 65 D N 0.653 121.089 120.400 0.060 0.000 2.327 65 D HA -0.218 4.425 4.640 0.004 0.000 0.205 65 D C 1.967 178.296 176.300 0.048 0.000 1.036 65 D CA 1.380 55.408 54.000 0.047 0.000 0.897 65 D CB -0.280 40.544 40.800 0.041 0.000 1.117 65 D HN 0.034 nan 8.370 nan 0.000 0.471 66 K N 0.887 121.316 120.400 0.048 0.000 2.030 66 K HA -0.188 4.134 4.320 0.004 0.000 0.222 66 K C 2.110 178.764 176.600 0.090 0.000 1.056 66 K CA 1.724 58.045 56.287 0.057 0.000 0.957 66 K CB -1.319 31.213 32.500 0.054 0.000 0.727 66 K HN 0.262 nan 8.250 nan 0.000 0.452 67 A N 0.390 123.249 122.820 0.065 0.000 1.978 67 A HA -0.181 4.142 4.320 0.004 0.000 0.220 67 A C 2.402 180.044 177.584 0.097 0.000 1.170 67 A CA 2.436 54.511 52.037 0.062 0.000 0.636 67 A CB -0.990 17.977 19.000 -0.055 0.000 0.810 67 A HN 0.463 nan 8.150 nan 0.000 0.448 68 T N -1.094 113.499 114.554 0.065 0.000 2.929 68 T HA -0.114 4.239 4.350 0.004 0.000 0.271 68 T C 1.722 176.471 174.700 0.082 0.000 1.085 68 T CA 1.802 63.938 62.100 0.061 0.000 1.125 68 T CB -0.201 68.693 68.868 0.043 0.000 0.874 68 T HN 0.680 nan 8.240 nan 0.000 0.494 69 E N -0.872 119.382 120.200 0.089 0.000 2.112 69 E HA 0.003 4.356 4.350 0.004 0.000 0.190 69 E C 1.588 178.257 176.600 0.114 0.000 0.979 69 E CA 0.487 56.933 56.400 0.077 0.000 0.814 69 E CB -0.172 29.541 29.700 0.023 0.000 0.762 69 E HN 0.551 nan 8.360 nan 0.000 0.460 70 Y N 0.337 120.635 120.300 -0.002 0.000 2.228 70 Y HA -0.267 4.286 4.550 0.005 0.000 0.285 70 Y C 1.827 177.774 175.900 0.078 0.000 1.178 70 Y CA 1.254 59.365 58.100 0.019 0.000 1.202 70 Y CB 0.044 38.498 38.460 -0.011 0.000 0.974 70 Y HN 0.079 nan 8.280 nan 0.000 0.527 71 I N -0.406 120.302 120.570 0.231 0.000 2.233 71 I HA -0.307 3.866 4.170 0.004 0.000 0.243 71 I C 2.631 178.828 176.117 0.132 0.000 1.093 71 I CA 1.395 62.791 61.300 0.161 0.000 1.380 71 I CB -0.628 37.431 38.000 0.100 0.000 1.067 71 I HN 0.234 nan 8.210 nan 0.000 0.413 72 Q N -0.203 119.671 119.800 0.123 0.000 2.096 72 Q HA -0.307 4.036 4.340 0.004 0.000 0.208 72 Q C 2.369 178.447 176.000 0.130 0.000 0.993 72 Q CA 2.227 58.096 55.803 0.110 0.000 0.862 72 Q CB -0.343 28.465 28.738 0.117 0.000 0.915 72 Q HN 0.464 nan 8.270 nan 0.000 0.416 73 Y N 0.017 120.291 120.300 -0.043 0.000 2.097 73 Y HA -0.259 4.294 4.550 0.004 0.000 0.282 73 Y C 2.381 178.242 175.900 -0.064 0.000 1.152 73 Y CA 1.732 59.771 58.100 -0.102 0.000 1.136 73 Y CB -0.237 38.062 38.460 -0.268 0.000 0.975 73 Y HN 0.226 nan 8.280 nan 0.000 0.498 74 M N -0.428 119.246 119.600 0.123 0.000 2.159 74 M HA -0.165 4.318 4.480 0.004 0.000 0.263 74 M C 2.204 178.540 176.300 0.059 0.000 1.063 74 M CA 1.448 56.802 55.300 0.089 0.000 1.110 74 M CB -1.324 31.363 32.600 0.145 0.000 1.374 74 M HN 0.243 nan 8.290 nan 0.000 0.411 75 R N 0.226 120.763 120.500 0.062 0.000 2.062 75 R HA -0.139 4.204 4.340 0.004 0.000 0.231 75 R C 2.377 178.710 176.300 0.054 0.000 1.136 75 R CA 1.464 57.596 56.100 0.054 0.000 0.948 75 R CB -0.254 30.070 30.300 0.040 0.000 0.845 75 R HN 0.285 nan 8.270 nan 0.000 0.430 76 R N 1.037 121.543 120.500 0.010 0.000 2.325 76 R HA -0.243 4.100 4.340 0.004 0.000 0.208 76 R C 2.303 178.558 176.300 -0.075 0.000 1.043 76 R CA 2.452 58.524 56.100 -0.047 0.000 0.829 76 R CB -0.520 29.691 30.300 -0.149 0.000 0.763 76 R HN 0.209 nan 8.270 nan 0.000 0.446 77 K N -0.072 120.211 120.400 -0.195 0.000 2.097 77 K HA -0.275 4.048 4.320 0.004 0.000 0.214 77 K C 2.022 178.606 176.600 -0.027 0.000 1.052 77 K CA 2.218 58.405 56.287 -0.166 0.000 0.932 77 K CB -0.249 32.107 32.500 -0.241 0.000 0.716 77 K HN 0.320 nan 8.250 nan 0.000 0.455 78 N N 0.100 118.810 118.700 0.016 0.000 2.022 78 N HA -0.209 4.534 4.740 0.004 0.000 0.195 78 N C 1.766 177.358 175.510 0.136 0.000 1.063 78 N CA 1.561 54.664 53.050 0.088 0.000 0.851 78 N CB -0.840 37.697 38.487 0.084 0.000 1.050 78 N HN 0.400 nan 8.380 nan 0.000 0.425 79 H N 0.190 119.274 119.070 0.023 0.000 2.286 79 H HA -0.210 4.348 4.556 0.004 0.000 0.284 79 H C 1.543 176.876 175.328 0.008 0.000 1.116 79 H CA 2.377 58.433 56.048 0.013 0.000 1.175 79 H CB -0.121 29.640 29.762 -0.001 0.000 1.347 79 H HN 0.178 nan 8.280 nan 0.000 0.475 80 T N -0.828 113.621 114.554 -0.174 0.000 2.545 80 T HA -0.259 4.094 4.350 0.004 0.000 0.261 80 T C 1.715 176.338 174.700 -0.128 0.000 1.097 80 T CA 1.828 63.785 62.100 -0.238 0.000 1.189 80 T CB -0.827 67.966 68.868 -0.125 0.000 0.863 80 T HN 0.612 nan 8.240 nan 0.000 0.405 81 H N 1.105 120.117 119.070 -0.096 0.000 2.368 81 H HA -0.160 4.399 4.556 0.004 0.000 0.292 81 H C 2.334 177.636 175.328 -0.044 0.000 1.117 81 H CA 2.144 58.155 56.048 -0.062 0.000 1.231 81 H CB -0.051 29.684 29.762 -0.044 0.000 1.359 81 H HN 0.314 nan 8.280 nan 0.000 0.490 82 Q N -0.127 119.638 119.800 -0.059 0.000 2.083 82 Q HA -0.172 4.170 4.340 0.004 0.000 0.198 82 Q C 2.448 178.367 176.000 -0.135 0.000 0.969 82 Q CA 1.486 57.242 55.803 -0.079 0.000 0.838 82 Q CB -0.362 28.406 28.738 0.050 0.000 0.900 82 Q HN 0.610 nan 8.270 nan 0.000 0.436 83 Q N 1.175 120.895 119.800 -0.132 0.000 2.181 83 Q HA -0.169 4.173 4.340 0.004 0.000 0.205 83 Q C 1.036 176.947 176.000 -0.147 0.000 0.980 83 Q CA 1.499 57.220 55.803 -0.136 0.000 0.862 83 Q CB 0.041 28.655 28.738 -0.205 0.000 0.905 83 Q HN 0.221 nan 8.270 nan 0.000 0.429 84 D N -0.424 119.858 120.400 -0.198 0.000 2.312 84 D HA -0.056 4.587 4.640 0.004 0.000 0.211 84 D C 1.434 177.611 176.300 -0.205 0.000 0.964 84 D CA 0.392 54.278 54.000 -0.190 0.000 0.877 84 D CB 0.050 40.732 40.800 -0.197 0.000 0.924 84 D HN 0.369 nan 8.370 nan 0.000 0.515 85 I N 0.451 120.875 120.570 -0.243 0.000 2.406 85 I HA -0.184 3.989 4.170 0.004 0.000 0.249 85 I C 0.997 177.053 176.117 -0.102 0.000 1.122 85 I CA 1.023 62.218 61.300 -0.175 0.000 1.431 85 I CB 0.266 38.179 38.000 -0.146 0.000 1.087 85 I HN -0.141 nan 8.210 nan 0.000 0.424 86 D N 0.350 120.693 120.400 -0.095 0.000 2.269 86 D HA -0.168 4.474 4.640 0.004 0.000 0.208 86 D C 1.330 177.596 176.300 -0.057 0.000 0.963 86 D CA 0.884 54.847 54.000 -0.062 0.000 0.864 86 D CB -0.173 40.597 40.800 -0.050 0.000 0.936 86 D HN 0.340 nan 8.370 nan 0.000 0.505 87 D N -0.221 120.137 120.400 -0.070 0.000 2.348 87 D HA -0.007 4.636 4.640 0.004 0.000 0.211 87 D C 1.780 178.050 176.300 -0.050 0.000 0.998 87 D CA 0.014 53.980 54.000 -0.056 0.000 0.873 87 D CB 0.286 41.049 40.800 -0.062 0.000 0.925 87 D HN 0.043 nan 8.370 nan 0.000 0.524 88 L N 0.456 121.645 121.223 -0.058 0.000 2.341 88 L HA 0.023 4.366 4.340 0.004 0.000 0.214 88 L C 2.163 179.012 176.870 -0.035 0.000 1.115 88 L CA 0.870 55.683 54.840 -0.046 0.000 0.820 88 L CB -0.321 41.706 42.059 -0.053 0.000 0.944 88 L HN -0.117 nan 8.230 nan 0.000 0.452 89 K N 0.795 121.173 120.400 -0.037 0.000 1.973 89 K HA -0.209 4.114 4.320 0.004 0.000 0.210 89 K C 2.300 178.886 176.600 -0.022 0.000 1.045 89 K CA 1.835 58.106 56.287 -0.027 0.000 0.937 89 K CB -0.204 32.281 32.500 -0.026 0.000 0.721 89 K HN 0.217 nan 8.250 nan 0.000 0.438 90 R N 0.918 121.404 120.500 -0.024 0.000 2.127 90 R HA -0.135 4.208 4.340 0.004 0.000 0.238 90 R C 2.357 178.646 176.300 -0.019 0.000 1.134 90 R CA 1.564 57.652 56.100 -0.020 0.000 0.975 90 R CB -0.296 29.992 30.300 -0.020 0.000 0.865 90 R HN 0.294 nan 8.270 nan 0.000 0.447 91 Q N 0.797 120.584 119.800 -0.022 0.000 2.030 91 Q HA -0.192 4.150 4.340 0.004 0.000 0.204 91 Q C 0.957 176.948 176.000 -0.016 0.000 0.986 91 Q CA 1.933 57.725 55.803 -0.020 0.000 0.843 91 Q CB -0.230 28.494 28.738 -0.023 0.000 0.904 91 Q HN 0.402 nan 8.270 nan 0.000 0.420 92 N N 0.040 118.731 118.700 -0.016 0.000 2.571 92 N HA -0.008 4.735 4.740 0.004 0.000 0.189 92 N C 1.080 176.584 175.510 -0.011 0.000 1.154 92 N CA 0.792 53.835 53.050 -0.012 0.000 0.907 92 N CB -0.039 38.441 38.487 -0.012 0.000 0.977 92 N HN 0.330 nan 8.380 nan 0.000 0.449 93 A N 0.432 123.245 122.820 -0.012 0.000 1.855 93 A HA -0.029 4.294 4.320 0.004 0.000 0.213 93 A C 2.058 179.637 177.584 -0.009 0.000 1.195 93 A CA 0.819 52.851 52.037 -0.010 0.000 0.610 93 A CB -0.599 18.395 19.000 -0.010 0.000 0.837 93 A HN 0.284 nan 8.150 nan 0.000 0.444 94 L N -0.350 120.868 121.223 -0.010 0.000 2.042 94 L HA -0.117 4.225 4.340 0.004 0.000 0.210 94 L C 2.146 179.012 176.870 -0.007 0.000 1.076 94 L CA 2.249 57.084 54.840 -0.008 0.000 0.749 94 L CB -1.241 40.812 42.059 -0.009 0.000 0.893 94 L HN 0.303 nan 8.230 nan 0.000 0.432 95 L N -0.380 120.838 121.223 -0.008 0.000 2.042 95 L HA -0.232 4.110 4.340 0.004 0.000 0.210 95 L C 2.599 179.466 176.870 -0.006 0.000 1.076 95 L CA 1.760 56.596 54.840 -0.007 0.000 0.749 95 L CB -0.385 41.670 42.059 -0.007 0.000 0.893 95 L HN 0.460 nan 8.230 nan 0.000 0.432 96 E N -0.766 119.431 120.200 -0.006 0.000 2.021 96 E HA -0.307 4.046 4.350 0.004 0.000 0.200 96 E C 2.165 178.763 176.600 -0.005 0.000 1.015 96 E CA 1.799 58.196 56.400 -0.005 0.000 0.824 96 E CB -0.246 29.451 29.700 -0.005 0.000 0.762 96 E HN 0.574 nan 8.360 nan 0.000 0.454 97 Q N 0.469 120.266 119.800 -0.005 0.000 2.062 97 Q HA -0.264 4.078 4.340 0.004 0.000 0.209 97 Q C 2.223 178.221 176.000 -0.004 0.000 0.996 97 Q CA 1.367 57.167 55.803 -0.004 0.000 0.859 97 Q CB -0.501 28.234 28.738 -0.005 0.000 0.920 97 Q HN 0.354 nan 8.270 nan 0.000 0.415 98 Q N 0.287 120.084 119.800 -0.004 0.000 2.133 98 Q HA -0.148 4.195 4.340 0.004 0.000 0.208 98 Q C 2.150 178.148 176.000 -0.003 0.000 0.991 98 Q CA 1.325 57.125 55.803 -0.004 0.000 0.867 98 Q CB -0.250 28.485 28.738 -0.004 0.000 0.911 98 Q HN 0.255 nan 8.270 nan 0.000 0.417 99 V N 0.438 120.350 119.914 -0.003 0.000 2.427 99 V HA -0.228 3.894 4.120 0.004 0.000 0.248 99 V C 2.233 178.326 176.094 -0.003 0.000 1.051 99 V CA 1.603 63.901 62.300 -0.003 0.000 1.048 99 V CB -0.251 31.570 31.823 -0.003 0.000 0.666 99 V HN 0.247 nan 8.190 nan 0.000 0.456 100 R N 0.136 120.634 120.500 -0.003 0.000 2.193 100 R HA -0.046 4.296 4.340 0.004 0.000 0.229 100 R C 2.000 178.298 176.300 -0.002 0.000 1.110 100 R CA 1.466 57.564 56.100 -0.003 0.000 0.988 100 R CB -0.701 29.598 30.300 -0.003 0.000 0.871 100 R HN 0.607 nan 8.270 nan 0.000 0.458 101 A N 0.118 122.936 122.820 -0.003 0.000 1.864 101 A HA 0.061 4.383 4.320 0.004 0.000 0.213 101 A C 1.747 179.330 177.584 -0.002 0.000 1.266 101 A CA 0.647 52.682 52.037 -0.002 0.000 0.612 101 A CB -0.878 18.120 19.000 -0.003 0.000 0.940 101 A HN 0.200 nan 8.150 nan 0.000 0.463 102 L N -0.042 121.179 121.223 -0.002 0.000 2.490 102 L HA -0.327 4.015 4.340 0.004 0.000 0.232 102 L C 0.549 177.418 176.870 -0.002 0.000 1.147 102 L CA 3.208 58.047 54.840 -0.002 0.000 0.825 102 L CB -0.918 41.140 42.059 -0.002 0.000 0.992 102 L HN 0.812 nan 8.230 nan 0.000 0.425 103 E N -2.047 118.152 120.200 -0.002 0.000 2.423 103 E HA 0.415 4.767 4.350 0.004 0.000 0.280 103 E C -0.423 176.176 176.600 -0.001 0.000 1.030 103 E CA -0.221 56.179 56.400 -0.001 0.000 0.812 103 E CB 1.100 30.799 29.700 -0.001 0.000 1.313 103 E HN 0.423 nan 8.360 nan 0.000 0.456 104 K N -0.467 119.932 120.400 -0.001 0.000 2.402 104 K HA 0.536 4.859 4.320 0.004 0.000 0.203 104 K C 0.769 177.368 176.600 -0.001 0.000 1.077 104 K CA 0.361 56.648 56.287 -0.001 0.000 1.051 104 K CB 1.230 33.729 32.500 -0.001 0.000 0.907 104 K HN 0.360 nan 8.250 nan 0.000 0.554 105 A N 0.200 123.019 122.820 -0.001 0.000 2.664 105 A HA 0.306 4.629 4.320 0.004 0.000 0.222 105 A C 0.870 178.453 177.584 -0.001 0.000 1.320 105 A CA -0.441 51.596 52.037 -0.001 0.000 1.029 105 A CB 0.325 19.325 19.000 -0.001 0.000 1.318 105 A HN -0.012 nan 8.150 nan 0.000 0.589 106 R N 1.093 121.592 120.500 -0.001 0.000 2.221 106 R HA 0.606 4.948 4.340 0.004 0.000 0.157 106 R C 0.499 176.799 176.300 -0.001 0.000 0.876 106 R CA 0.912 57.012 56.100 -0.001 0.000 1.500 106 R CB -0.099 30.200 30.300 -0.001 0.000 1.353 106 R HN 0.597 nan 8.270 nan 0.000 0.598 107 S N 0.000 115.700 115.700 -0.001 0.000 2.498 107 S HA 0.000 4.473 4.470 0.004 0.000 0.327 107 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 107 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517