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 1n0l_1_D DATA FIRST_RESID 1 DATA SEQUENCE VXXXXXXXXX XXPAcTVSNT TVDWXXXXXX XXXXXXXXEK EFTVNXRcPY DATA SEQUENCE NLGTXKVTIT ATNTYNNAIL VQXXXXXXXX GLLVYLYNSN AGNIGTAITL DATA SEQUENCE GTPFTPGKIT GNNADKTISL HAKLGYKXXX XXXXXXPFSA TATLVASYS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 14 A N 0.865 123.588 122.820 -0.162 0.000 2.406 14 A HA 0.476 4.796 4.320 0.000 0.000 0.243 14 A C 0.756 178.323 177.584 -0.028 0.000 1.082 14 A CA -0.205 51.684 52.037 -0.246 0.000 0.786 14 A CB -0.027 18.769 19.000 -0.341 0.000 1.029 14 A HN 0.719 nan 8.150 nan 0.000 0.495 15 c N 1.072 119.750 118.600 0.129 0.000 2.702 15 c HA 0.469 5.039 4.570 0.000 0.000 0.411 15 c C 1.394 175.543 174.090 0.098 0.000 1.286 15 c CA 0.366 56.782 56.329 0.145 0.000 1.979 15 c CB -0.695 41.935 42.510 0.200 0.000 2.728 15 c HN 0.958 nan 8.230 nan 0.000 0.652 16 T N -0.598 113.995 114.554 0.065 0.000 2.932 16 T HA 0.738 5.088 4.350 0.000 0.000 0.289 16 T C -1.002 173.724 174.700 0.043 0.000 1.039 16 T CA -0.675 61.453 62.100 0.047 0.000 1.024 16 T CB 1.368 70.255 68.868 0.031 0.000 1.090 16 T HN 0.456 nan 8.240 nan 0.000 0.496 17 V N 2.470 122.405 119.914 0.035 0.000 2.569 17 V HA 0.517 4.637 4.120 0.000 0.000 0.301 17 V C 0.252 176.358 176.094 0.021 0.000 1.044 17 V CA -0.986 61.332 62.300 0.030 0.000 0.874 17 V CB 1.837 33.679 31.823 0.032 0.000 1.002 17 V HN 1.230 nan 8.190 nan 0.000 0.424 18 S N 3.945 119.655 115.700 0.018 0.000 2.548 18 S HA 0.223 4.693 4.470 0.000 0.000 0.277 18 S C 0.335 174.937 174.600 0.003 0.000 1.315 18 S CA -0.456 57.749 58.200 0.010 0.000 1.050 18 S CB 0.514 63.719 63.200 0.009 0.000 0.918 18 S HN 0.740 nan 8.310 nan 0.000 0.497 19 N N 2.476 121.174 118.700 -0.002 0.000 1.923 19 N HA -0.100 4.640 4.740 0.000 0.000 0.305 19 N C -0.720 174.776 175.510 -0.023 0.000 1.339 19 N CA 0.862 53.904 53.050 -0.012 0.000 0.825 19 N CB -0.209 38.269 38.487 -0.014 0.000 1.095 19 N HN 0.735 nan 8.380 nan 0.000 0.498 20 T N 2.735 117.268 114.554 -0.035 0.000 2.856 20 T HA 0.616 4.966 4.350 0.000 0.000 0.283 20 T C -0.074 174.555 174.700 -0.118 0.000 1.008 20 T CA -0.491 61.572 62.100 -0.062 0.000 0.997 20 T CB 1.717 70.559 68.868 -0.043 0.000 0.992 20 T HN 0.426 nan 8.240 nan 0.000 0.454 21 T N 0.931 115.385 114.554 -0.165 0.000 2.681 21 T HA 0.760 5.110 4.350 0.000 0.000 0.296 21 T C -1.406 173.092 174.700 -0.336 0.000 1.157 21 T CA -0.637 61.333 62.100 -0.217 0.000 1.025 21 T CB 1.815 70.603 68.868 -0.133 0.000 1.441 21 T HN 0.550 nan 8.240 nan 0.000 0.504 22 V N 1.236 120.942 119.914 -0.346 0.000 2.789 22 V HA 0.433 4.553 4.120 0.000 0.000 0.300 22 V C -1.930 173.884 176.094 -0.466 0.000 1.184 22 V CA -0.685 61.338 62.300 -0.462 0.000 0.930 22 V CB 2.002 33.401 31.823 -0.705 0.000 1.041 22 V HN 0.889 nan 8.190 nan 0.000 0.430 23 D N 5.623 125.772 120.400 -0.418 0.000 2.229 23 D HA 0.492 5.132 4.640 0.000 0.000 0.249 23 D C -0.821 175.248 176.300 -0.385 0.000 1.027 23 D CA -0.026 53.804 54.000 -0.283 0.000 0.923 23 D CB 1.753 42.467 40.800 -0.145 0.000 1.174 23 D HN 0.518 nan 8.370 nan 0.000 0.443 40 K N 1.466 122.036 120.400 0.283 0.000 2.661 40 K HA 0.162 4.482 4.320 0.000 0.000 0.288 40 K C -2.337 174.360 176.600 0.162 0.000 1.133 40 K CA -0.124 56.246 56.287 0.138 0.000 1.061 40 K CB 1.165 33.586 32.500 -0.132 0.000 1.400 40 K HN 0.350 nan 8.250 nan 0.000 0.427 41 E N 4.711 124.978 120.200 0.112 0.000 2.167 41 E HA 0.602 4.952 4.350 0.000 0.000 0.284 41 E C -1.104 175.470 176.600 -0.042 0.000 1.016 41 E CA -0.389 56.013 56.400 0.003 0.000 0.817 41 E CB 0.305 30.054 29.700 0.082 0.000 1.080 41 E HN 0.371 nan 8.360 nan 0.000 0.397 42 F N 1.010 120.879 119.950 -0.135 0.000 2.650 42 F HA 0.848 5.376 4.527 0.000 0.000 0.320 42 F C -0.801 174.932 175.800 -0.113 0.000 1.091 42 F CA -0.801 57.130 58.000 -0.114 0.000 0.962 42 F CB 1.318 40.252 39.000 -0.110 0.000 1.363 42 F HN 0.321 nan 8.300 nan 0.000 0.482 43 T N -0.547 114.153 114.554 0.244 0.000 2.896 43 T HA 0.695 5.045 4.350 0.000 0.000 0.297 43 T C -1.722 173.108 174.700 0.217 0.000 1.108 43 T CA -0.866 61.316 62.100 0.135 0.000 1.004 43 T CB 1.446 70.329 68.868 0.024 0.000 1.159 43 T HN 1.308 nan 8.240 nan 0.000 0.499 44 V N 2.800 122.811 119.914 0.162 0.000 2.487 44 V HA 0.697 4.817 4.120 0.000 0.000 0.298 44 V C -0.766 175.372 176.094 0.073 0.000 1.028 44 V CA -0.720 61.655 62.300 0.126 0.000 0.860 44 V CB 1.046 32.958 31.823 0.147 0.000 0.991 44 V HN 1.202 nan 8.190 nan 0.000 0.427 48 c N 2.439 121.073 118.600 0.057 0.000 2.505 48 c HA 0.680 5.250 4.570 0.000 0.000 0.358 48 c C -1.934 172.197 174.090 0.068 0.000 1.226 48 c CA -1.753 54.618 56.329 0.071 0.000 1.900 48 c CB 1.878 44.429 42.510 0.069 0.000 2.306 48 c HN 0.494 nan 8.230 nan 0.000 0.512 49 P HA 0.044 nan 4.420 nan 0.000 0.268 49 P C 0.122 177.438 177.300 0.027 0.000 1.208 49 P CA 0.126 63.257 63.100 0.051 0.000 0.777 49 P CB 0.112 31.802 31.700 -0.017 0.000 0.875 50 Y N 2.002 122.312 120.300 0.017 0.000 2.256 50 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 50 Y C 1.194 177.105 175.900 0.017 0.000 1.155 50 Y CA 1.631 59.740 58.100 0.015 0.000 1.203 50 Y CB -1.015 37.450 38.460 0.009 0.000 0.980 50 Y HN 0.270 nan 8.280 nan 0.000 0.530 51 N N 0.365 118.532 118.700 -0.888 0.000 2.214 51 N HA 0.072 4.812 4.740 0.000 0.000 0.214 51 N C -0.437 174.904 175.510 -0.282 0.000 1.132 51 N CA -0.331 52.357 53.050 -0.602 0.000 0.856 51 N CB -0.281 37.695 38.487 -0.852 0.000 1.020 51 N HN 0.325 nan 8.380 nan 0.000 0.509 52 L N 1.350 122.464 121.223 -0.181 0.000 2.499 52 L HA 0.413 4.753 4.340 0.000 0.000 0.273 52 L C 1.123 177.958 176.870 -0.058 0.000 1.195 52 L CA 0.117 54.912 54.840 -0.075 0.000 0.882 52 L CB 0.309 42.364 42.059 -0.007 0.000 1.133 52 L HN 0.326 nan 8.230 nan 0.000 0.483 53 G N 2.688 111.459 108.800 -0.048 0.000 2.531 53 G HA2 0.440 4.400 3.960 0.000 0.000 0.253 53 G HA3 0.440 4.400 3.960 0.000 0.000 0.253 53 G C -0.137 174.738 174.900 -0.042 0.000 1.439 53 G CA 0.226 45.301 45.100 -0.041 0.000 1.056 53 G HN 0.761 nan 8.290 nan 0.000 0.555 57 V N -1.852 117.738 119.914 -0.540 0.000 3.019 57 V HA 0.817 4.937 4.120 0.000 0.000 0.317 57 V C -0.513 175.245 176.094 -0.559 0.000 1.094 57 V CA -0.488 61.519 62.300 -0.487 0.000 1.000 57 V CB 1.984 33.560 31.823 -0.411 0.000 1.060 57 V HN 0.738 nan 8.190 nan 0.000 0.443 58 T N 2.909 117.304 114.554 -0.265 0.000 2.881 58 T HA 0.644 4.994 4.350 0.000 0.000 0.290 58 T C -0.526 174.190 174.700 0.026 0.000 1.000 58 T CA -0.113 61.934 62.100 -0.089 0.000 0.978 58 T CB 1.236 70.076 68.868 -0.047 0.000 0.997 58 T HN 0.660 nan 8.240 nan 0.000 0.443 59 I N 2.590 123.255 120.570 0.159 0.000 2.336 59 I HA 0.499 4.669 4.170 0.000 0.000 0.292 59 I C 0.501 176.671 176.117 0.089 0.000 0.991 59 I CA -0.403 60.981 61.300 0.139 0.000 1.227 59 I CB 1.719 39.843 38.000 0.207 0.000 1.366 59 I HN 0.517 nan 8.210 nan 0.000 0.466 60 T N 4.668 119.256 114.554 0.057 0.000 2.907 60 T HA 0.887 5.237 4.350 0.000 0.000 0.290 60 T C -1.092 173.627 174.700 0.031 0.000 1.066 60 T CA -0.450 61.671 62.100 0.035 0.000 1.012 60 T CB 1.842 70.725 68.868 0.025 0.000 1.184 60 T HN 0.710 nan 8.240 nan 0.000 0.522 61 A N 0.818 123.648 122.820 0.018 0.000 2.566 61 A HA 0.652 4.972 4.320 0.000 0.000 0.292 61 A C 0.889 178.480 177.584 0.013 0.000 1.112 61 A CA -0.389 51.659 52.037 0.017 0.000 0.707 61 A CB 0.909 19.915 19.000 0.010 0.000 1.302 61 A HN 0.782 nan 8.150 nan 0.000 0.409 62 T N 0.937 115.500 114.554 0.015 0.000 2.942 62 T HA 0.081 4.431 4.350 0.000 0.000 0.265 62 T C 0.392 175.097 174.700 0.009 0.000 1.062 62 T CA 1.051 63.159 62.100 0.013 0.000 1.139 62 T CB -0.197 68.680 68.868 0.015 0.000 0.883 62 T HN 0.547 nan 8.240 nan 0.000 0.468 63 N N 1.996 120.700 118.700 0.008 0.000 2.352 63 N HA 0.398 5.138 4.740 0.000 0.000 0.291 63 N C -0.955 174.558 175.510 0.004 0.000 1.040 63 N CA -0.280 52.774 53.050 0.007 0.000 0.864 63 N CB 2.382 40.872 38.487 0.004 0.000 1.440 63 N HN 0.338 nan 8.380 nan 0.000 0.483 64 T N -1.420 113.142 114.554 0.013 0.000 2.896 64 T HA 0.658 5.008 4.350 0.000 0.000 0.297 64 T C -1.366 173.380 174.700 0.077 0.000 1.108 64 T CA -0.706 61.398 62.100 0.007 0.000 1.004 64 T CB 2.220 71.069 68.868 -0.032 0.000 1.159 64 T HN 0.394 nan 8.240 nan 0.000 0.499 65 Y N 1.543 121.783 120.300 -0.100 0.000 2.482 65 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 65 Y C 0.208 176.044 175.900 -0.106 0.000 1.091 65 Y CA -0.718 57.333 58.100 -0.081 0.000 1.027 65 Y CB 1.560 39.982 38.460 -0.063 0.000 1.306 65 Y HN 1.029 nan 8.280 nan 0.000 0.446 66 N N 3.800 121.939 118.700 -0.934 0.000 2.696 66 N HA -0.318 4.422 4.740 0.000 0.000 0.249 66 N C -0.196 175.076 175.510 -0.396 0.000 1.090 66 N CA 1.814 54.430 53.050 -0.724 0.000 0.716 66 N CB -1.105 36.844 38.487 -0.896 0.000 1.020 66 N HN 0.923 nan 8.380 nan 0.000 0.548 67 N N -3.221 115.290 118.700 -0.314 0.000 2.815 67 N HA -0.180 4.560 4.740 0.000 0.000 0.249 67 N C -0.815 174.456 175.510 -0.397 0.000 1.114 67 N CA 1.487 54.375 53.050 -0.271 0.000 0.717 67 N CB -1.359 37.000 38.487 -0.213 0.000 1.074 67 N HN 0.872 nan 8.380 nan 0.000 0.555 68 A N -0.345 122.222 122.820 -0.422 0.000 2.485 68 A HA 0.782 5.103 4.320 0.000 0.000 0.292 68 A C -0.148 177.297 177.584 -0.233 0.000 1.147 68 A CA -0.710 51.021 52.037 -0.511 0.000 0.750 68 A CB 1.087 19.546 19.000 -0.902 0.000 1.331 68 A HN 0.218 nan 8.150 nan 0.000 0.419 69 I N 1.154 121.622 120.570 -0.171 0.000 2.352 69 I HA 0.139 4.309 4.170 0.000 0.000 0.290 69 I C -0.426 175.651 176.117 -0.065 0.000 1.036 69 I CA -0.307 60.948 61.300 -0.075 0.000 1.336 69 I CB 1.127 39.111 38.000 -0.026 0.000 1.407 69 I HN 0.490 nan 8.210 nan 0.000 0.497 70 L N 9.398 130.601 121.223 -0.033 0.000 2.375 70 L HA 0.234 4.574 4.340 0.000 0.000 0.276 70 L C 0.028 176.873 176.870 -0.041 0.000 1.162 70 L CA -0.137 54.685 54.840 -0.031 0.000 0.991 70 L CB 0.219 42.276 42.059 -0.003 0.000 1.315 70 L HN 0.291 nan 8.230 nan 0.000 0.431 71 V N 4.452 124.320 119.914 -0.077 0.000 2.681 71 V HA 0.148 4.268 4.120 0.000 0.000 0.306 71 V C 1.107 177.183 176.094 -0.030 0.000 1.077 71 V CA 0.854 63.119 62.300 -0.059 0.000 1.224 71 V CB -0.645 31.078 31.823 -0.167 0.000 0.879 71 V HN 0.878 nan 8.190 nan 0.000 0.494 82 L N 0.043 121.177 121.223 -0.148 0.000 2.436 82 L HA 0.782 5.122 4.340 0.000 0.000 0.265 82 L C -0.363 176.398 176.870 -0.182 0.000 1.168 82 L CA -0.294 54.413 54.840 -0.221 0.000 0.815 82 L CB 0.661 42.467 42.059 -0.421 0.000 1.109 82 L HN 0.437 nan 8.230 nan 0.000 0.462 83 L N 4.844 125.977 121.223 -0.151 0.000 2.386 83 L HA 0.637 4.978 4.340 0.000 0.000 0.271 83 L C -1.145 175.686 176.870 -0.066 0.000 0.993 83 L CA -0.982 53.817 54.840 -0.068 0.000 0.819 83 L CB 2.028 44.138 42.059 0.086 0.000 1.294 83 L HN 0.274 nan 8.230 nan 0.000 0.414 84 V N 1.939 121.805 119.914 -0.080 0.000 2.487 84 V HA 0.445 4.565 4.120 0.000 0.000 0.298 84 V C -0.916 175.200 176.094 0.035 0.000 1.028 84 V CA -0.659 61.651 62.300 0.017 0.000 0.860 84 V CB 1.616 33.451 31.823 0.020 0.000 0.991 84 V HN 0.403 nan 8.190 nan 0.000 0.427 85 Y N 4.355 124.723 120.300 0.113 0.000 2.419 85 Y HA 0.764 5.314 4.550 0.000 0.000 0.328 85 Y C 0.069 176.062 175.900 0.155 0.000 1.162 85 Y CA -1.043 57.115 58.100 0.097 0.000 1.174 85 Y CB 1.575 40.181 38.460 0.244 0.000 1.228 85 Y HN 0.407 nan 8.280 nan 0.000 0.473 86 L N 2.775 123.984 121.223 -0.024 0.000 2.408 86 L HA 0.550 4.890 4.340 0.000 0.000 0.268 86 L C -1.561 175.100 176.870 -0.347 0.000 0.986 86 L CA -0.917 53.939 54.840 0.027 0.000 0.820 86 L CB 1.864 43.955 42.059 0.055 0.000 1.303 86 L HN 0.549 nan 8.230 nan 0.000 0.411 87 Y N 0.292 120.627 120.300 0.058 0.000 2.581 87 Y HA 0.410 4.960 4.550 0.000 0.000 0.345 87 Y C -0.096 175.796 175.900 -0.014 0.000 1.036 87 Y CA -1.150 56.957 58.100 0.012 0.000 1.042 87 Y CB 1.596 40.086 38.460 0.051 0.000 1.289 87 Y HN 0.421 nan 8.280 nan 0.000 0.471 88 N N 0.296 119.060 118.700 0.106 0.000 2.455 88 N HA 0.083 4.823 4.740 0.000 0.000 0.280 88 N C -0.064 175.537 175.510 0.152 0.000 1.055 88 N CA -0.158 52.919 53.050 0.044 0.000 0.961 88 N CB 1.884 40.343 38.487 -0.047 0.000 1.121 88 N HN 0.586 nan 8.380 nan 0.000 0.476 89 S N 2.121 117.910 115.700 0.148 0.000 2.768 89 S HA -0.019 4.451 4.470 0.000 0.000 0.246 89 S C 1.149 175.806 174.600 0.094 0.000 1.006 89 S CA -0.425 57.903 58.200 0.213 0.000 1.075 89 S CB -0.662 62.660 63.200 0.202 0.000 0.786 89 S HN 0.605 nan 8.310 nan 0.000 0.468 90 N N 2.947 121.685 118.700 0.063 0.000 2.116 90 N HA -0.279 4.461 4.740 0.000 0.000 0.178 90 N C 1.092 176.622 175.510 0.034 0.000 0.884 90 N CA 2.040 55.115 53.050 0.041 0.000 0.882 90 N CB -1.285 37.220 38.487 0.030 0.000 1.026 90 N HN 0.494 nan 8.380 nan 0.000 0.875 91 A N -0.370 122.466 122.820 0.026 0.000 2.291 91 A HA 0.467 4.787 4.320 0.000 0.000 0.268 91 A C 2.150 179.748 177.584 0.022 0.000 1.579 91 A CA 0.623 52.670 52.037 0.017 0.000 0.854 91 A CB -1.273 17.731 19.000 0.005 0.000 1.370 91 A HN 0.587 nan 8.150 nan 0.000 0.576 92 G N -1.309 107.499 108.800 0.014 0.000 2.470 92 G HA2 -0.030 3.931 3.960 0.000 0.000 0.220 92 G HA3 -0.030 3.931 3.960 0.000 0.000 0.220 92 G C 0.718 175.635 174.900 0.029 0.000 1.121 92 G CA 1.228 46.338 45.100 0.016 0.000 0.766 92 G HN 0.728 nan 8.290 nan 0.000 0.553 93 N N -1.627 117.089 118.700 0.027 0.000 3.522 93 N HA 0.153 4.893 4.740 0.000 0.000 0.328 93 N C -0.485 175.041 175.510 0.026 0.000 1.623 93 N CA -0.834 52.245 53.050 0.048 0.000 0.812 93 N CB 0.750 39.227 38.487 -0.017 0.000 2.008 93 N HN -0.035 nan 8.380 nan 0.000 0.601 94 I N 0.227 120.699 120.570 -0.163 0.000 3.259 94 I HA -0.010 4.160 4.170 0.000 0.000 0.312 94 I C 0.777 176.829 176.117 -0.109 0.000 1.211 94 I CA 1.471 62.555 61.300 -0.360 0.000 1.431 94 I CB 0.001 37.569 38.000 -0.720 0.000 1.304 94 I HN 0.716 nan 8.210 nan 0.000 0.572 95 G N 3.354 112.140 108.800 -0.023 0.000 2.450 95 G HA2 0.286 4.246 3.960 0.000 0.000 0.273 95 G HA3 0.286 4.246 3.960 0.000 0.000 0.273 95 G C -0.544 174.422 174.900 0.109 0.000 1.221 95 G CA -0.093 45.018 45.100 0.018 0.000 0.900 95 G HN 0.850 nan 8.290 nan 0.000 0.483 96 T N -0.329 114.268 114.554 0.073 0.000 2.828 96 T HA 0.372 4.722 4.350 0.000 0.000 0.282 96 T C 0.679 175.431 174.700 0.085 0.000 1.031 96 T CA 0.691 62.830 62.100 0.066 0.000 1.136 96 T CB 0.247 69.113 68.868 -0.002 0.000 1.057 96 T HN 1.954 nan 8.240 nan 0.000 0.499 97 A N 4.141 126.993 122.820 0.054 0.000 2.388 97 A HA 0.567 4.887 4.320 0.000 0.000 0.257 97 A C 0.676 178.083 177.584 -0.296 0.000 1.095 97 A CA -0.894 51.007 52.037 -0.227 0.000 0.791 97 A CB 0.068 18.872 19.000 -0.327 0.000 1.029 97 A HN 0.929 nan 8.150 nan 0.000 0.489 98 I N 1.683 122.013 120.570 -0.400 0.000 2.496 98 I HA 0.101 4.271 4.170 0.000 0.000 0.285 98 I C 0.227 176.179 176.117 -0.275 0.000 1.080 98 I CA 0.219 61.259 61.300 -0.433 0.000 1.404 98 I CB 1.185 38.932 38.000 -0.423 0.000 1.403 98 I HN 0.570 nan 8.210 nan 0.000 0.539 99 T N 7.731 122.171 114.554 -0.191 0.000 2.794 99 T HA 0.350 4.700 4.350 0.000 0.000 0.304 99 T C 0.304 174.985 174.700 -0.032 0.000 0.973 99 T CA -0.560 61.480 62.100 -0.099 0.000 0.972 99 T CB -0.036 68.798 68.868 -0.055 0.000 0.952 99 T HN 0.285 nan 8.240 nan 0.000 0.509 100 L N 2.506 123.697 121.223 -0.054 0.000 2.559 100 L HA 0.201 4.541 4.340 0.000 0.000 0.282 100 L C 1.618 178.492 176.870 0.007 0.000 1.232 100 L CA 0.509 55.341 54.840 -0.012 0.000 0.885 100 L CB -0.150 41.881 42.059 -0.047 0.000 1.131 100 L HN 1.004 nan 8.230 nan 0.000 0.498 101 G N 2.172 110.992 108.800 0.033 0.000 2.162 101 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 101 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 101 G C 0.241 175.161 174.900 0.033 0.000 0.976 101 G CA 0.227 45.341 45.100 0.025 0.000 0.655 101 G HN 0.607 nan 8.290 nan 0.000 0.533 102 T N 2.726 117.321 114.554 0.067 0.000 2.949 102 T HA 0.576 4.926 4.350 0.000 0.000 0.300 102 T C -2.345 172.439 174.700 0.139 0.000 0.988 102 T CA -0.659 61.486 62.100 0.075 0.000 0.993 102 T CB 3.219 72.122 68.868 0.059 0.000 0.984 102 T HN 0.172 nan 8.240 nan 0.000 0.442 103 P HA 0.235 nan 4.420 nan 0.000 0.267 103 P C -0.876 176.477 177.300 0.089 0.000 1.201 103 P CA -0.040 63.045 63.100 -0.026 0.000 0.775 103 P CB 0.330 31.989 31.700 -0.069 0.000 0.854 104 F N -2.402 117.531 119.950 -0.027 0.000 2.779 104 F HA 0.552 5.079 4.527 0.000 0.000 0.316 104 F C -1.289 174.497 175.800 -0.023 0.000 1.164 104 F CA -1.048 56.939 58.000 -0.022 0.000 0.924 104 F CB 0.489 39.478 39.000 -0.017 0.000 1.348 104 F HN 0.058 nan 8.300 nan 0.000 0.467 105 T N 2.465 117.195 114.554 0.294 0.000 2.874 105 T HA 0.459 4.809 4.350 0.000 0.000 0.321 105 T C -2.724 172.174 174.700 0.329 0.000 1.075 105 T CA -1.099 61.100 62.100 0.164 0.000 0.966 105 T CB 0.663 69.583 68.868 0.087 0.000 1.001 105 T HN 0.347 nan 8.240 nan 0.000 0.476 106 P HA 0.030 nan 4.420 nan 0.000 0.263 106 P C 1.236 178.633 177.300 0.162 0.000 1.168 106 P CA 0.213 63.518 63.100 0.342 0.000 0.759 106 P CB 0.463 32.299 31.700 0.228 0.000 0.782 107 G N 2.363 111.230 108.800 0.111 0.000 2.402 107 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 107 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 107 G C 0.486 175.417 174.900 0.051 0.000 1.162 107 G CA 0.723 45.861 45.100 0.063 0.000 0.777 107 G HN 0.722 nan 8.290 nan 0.000 0.539 108 K N 0.506 120.934 120.400 0.047 0.000 2.521 108 K HA 0.713 5.033 4.320 0.000 0.000 0.248 108 K C -0.915 175.703 176.600 0.029 0.000 0.978 108 K CA -0.588 55.717 56.287 0.031 0.000 0.947 108 K CB 0.523 33.033 32.500 0.017 0.000 1.165 108 K HN 0.234 nan 8.250 nan 0.000 0.445 109 I N 3.042 123.630 120.570 0.029 0.000 2.390 109 I HA 0.262 4.432 4.170 0.000 0.000 0.283 109 I C -0.156 175.972 176.117 0.017 0.000 1.016 109 I CA -0.741 60.574 61.300 0.024 0.000 1.151 109 I CB 2.003 40.017 38.000 0.023 0.000 1.293 109 I HN 0.530 nan 8.210 nan 0.000 0.458 110 T N 4.168 118.732 114.554 0.015 0.000 2.902 110 T HA 0.748 5.098 4.350 0.000 0.000 0.283 110 T C 0.394 175.102 174.700 0.015 0.000 1.009 110 T CA 0.081 62.189 62.100 0.014 0.000 1.051 110 T CB 1.835 70.710 68.868 0.011 0.000 0.999 110 T HN 0.998 nan 8.240 nan 0.000 0.474 111 G N 2.724 111.532 108.800 0.014 0.000 2.660 111 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 111 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 111 G C -0.777 174.134 174.900 0.017 0.000 1.345 111 G CA -0.375 44.734 45.100 0.016 0.000 0.877 111 G HN 1.018 nan 8.290 nan 0.000 0.549 112 N N -0.261 118.451 118.700 0.020 0.000 2.619 112 N HA 0.361 5.101 4.740 0.000 0.000 0.294 112 N C 0.966 176.492 175.510 0.027 0.000 1.279 112 N CA -0.265 52.799 53.050 0.023 0.000 0.867 112 N CB 0.516 39.020 38.487 0.028 0.000 1.329 112 N HN 0.464 nan 8.380 nan 0.000 0.557 113 N N 0.167 118.885 118.700 0.030 0.000 2.096 113 N HA -0.206 4.534 4.740 0.000 0.000 0.195 113 N C 1.612 177.148 175.510 0.043 0.000 1.017 113 N CA 2.593 55.663 53.050 0.034 0.000 0.870 113 N CB -0.560 37.950 38.487 0.038 0.000 1.024 113 N HN 0.729 nan 8.380 nan 0.000 0.434 114 A N -0.274 122.574 122.820 0.047 0.000 1.865 114 A HA -0.112 4.208 4.320 0.000 0.000 0.217 114 A C 0.916 178.521 177.584 0.035 0.000 1.191 114 A CA 1.414 53.478 52.037 0.044 0.000 0.623 114 A CB -0.114 18.911 19.000 0.042 0.000 0.826 114 A HN 0.189 nan 8.150 nan 0.000 0.444 115 D N -0.435 119.983 120.400 0.030 0.000 2.432 115 D HA 0.291 4.931 4.640 0.000 0.000 0.265 115 D C -1.059 175.255 176.300 0.024 0.000 1.160 115 D CA -0.182 53.833 54.000 0.025 0.000 0.911 115 D CB 0.405 41.218 40.800 0.022 0.000 1.052 115 D HN 0.299 nan 8.370 nan 0.000 0.508 116 K N 1.877 122.292 120.400 0.024 0.000 2.316 116 K HA 0.350 4.670 4.320 0.000 0.000 0.267 116 K C -0.846 175.767 176.600 0.023 0.000 1.025 116 K CA -0.325 55.975 56.287 0.021 0.000 0.896 116 K CB 0.993 33.503 32.500 0.018 0.000 1.124 116 K HN 0.050 nan 8.250 nan 0.000 0.451 117 T N 5.003 119.570 114.554 0.022 0.000 2.824 117 T HA 0.444 4.794 4.350 0.000 0.000 0.280 117 T C -0.077 174.638 174.700 0.024 0.000 0.995 117 T CA -0.530 61.585 62.100 0.025 0.000 1.009 117 T CB 0.725 69.605 68.868 0.020 0.000 0.955 117 T HN 0.450 nan 8.240 nan 0.000 0.452 118 I N 2.240 122.830 120.570 0.034 0.000 2.378 118 I HA 0.310 4.480 4.170 0.000 0.000 0.291 118 I C 0.119 176.235 176.117 -0.001 0.000 0.992 118 I CA -0.654 60.668 61.300 0.036 0.000 1.154 118 I CB 1.799 39.843 38.000 0.073 0.000 1.315 118 I HN 0.504 nan 8.210 nan 0.000 0.448 119 S N 7.548 123.217 115.700 -0.052 0.000 2.420 119 S HA 0.603 5.073 4.470 0.000 0.000 0.313 119 S C -0.337 174.077 174.600 -0.310 0.000 1.079 119 S CA -0.542 57.551 58.200 -0.178 0.000 1.104 119 S CB 0.364 63.474 63.200 -0.150 0.000 0.969 119 S HN 0.327 nan 8.310 nan 0.000 0.471 120 L N 3.955 124.843 121.223 -0.558 0.000 2.362 120 L HA 0.586 4.926 4.340 0.000 0.000 0.271 120 L C -0.204 175.973 176.870 -1.154 0.000 1.002 120 L CA -0.947 53.482 54.840 -0.685 0.000 0.818 120 L CB 1.496 43.272 42.059 -0.472 0.000 1.298 120 L HN 0.541 nan 8.230 nan 0.000 0.420 121 H N 1.256 120.101 119.070 -0.375 0.000 2.533 121 H HA 0.742 5.298 4.556 0.000 0.000 0.343 121 H C -0.732 174.669 175.328 0.123 0.000 1.160 121 H CA -0.710 55.229 56.048 -0.181 0.000 1.218 121 H CB 2.323 32.068 29.762 -0.028 0.000 1.566 121 H HN 0.677 nan 8.280 nan 0.000 0.522 122 A N 2.700 125.784 122.820 0.440 0.000 2.398 122 A HA 0.515 4.835 4.320 0.000 0.000 0.301 122 A C -0.452 177.529 177.584 0.662 0.000 1.041 122 A CA -0.791 51.651 52.037 0.675 0.000 0.711 122 A CB 1.600 21.180 19.000 0.966 0.000 1.240 122 A HN 0.643 nan 8.150 nan 0.000 0.420 123 K N 1.024 121.768 120.400 0.574 0.000 2.313 123 K HA 0.854 5.174 4.320 0.000 0.000 0.235 123 K C -1.084 175.665 176.600 0.248 0.000 1.035 123 K CA -0.651 55.849 56.287 0.355 0.000 0.868 123 K CB 1.874 34.489 32.500 0.192 0.000 1.232 123 K HN 0.615 nan 8.250 nan 0.000 0.459 124 L N -0.607 120.644 121.223 0.046 0.000 2.303 124 L HA 0.753 5.093 4.340 0.000 0.000 0.256 124 L C 0.078 176.934 176.870 -0.023 0.000 1.034 124 L CA -0.728 54.071 54.840 -0.069 0.000 0.832 124 L CB 2.346 44.192 42.059 -0.355 0.000 1.403 124 L HN 0.908 nan 8.230 nan 0.000 0.419 125 G N -1.648 107.148 108.800 -0.007 0.000 2.428 125 G HA2 0.650 4.610 3.960 0.000 0.000 0.305 125 G HA3 0.650 4.610 3.960 0.000 0.000 0.305 125 G C -1.777 173.126 174.900 0.006 0.000 1.260 125 G CA 0.381 45.497 45.100 0.026 0.000 0.853 125 G HN 0.967 nan 8.290 nan 0.000 0.480 126 Y N -1.336 118.989 120.300 0.040 0.000 2.963 126 Y HA 0.876 5.426 4.550 0.000 0.000 0.322 126 Y C -0.264 175.646 175.900 0.016 0.000 1.553 126 Y CA 0.508 58.608 58.100 0.000 0.000 1.098 126 Y CB 1.058 39.487 38.460 -0.053 0.000 2.098 126 Y HN 2.000 nan 8.280 nan 0.000 0.413 138 F N -0.221 119.750 119.950 0.036 0.000 2.394 138 F HA 0.767 5.294 4.527 0.000 0.000 0.340 138 F C 0.007 175.835 175.800 0.046 0.000 1.105 138 F CA -1.009 57.008 58.000 0.029 0.000 1.124 138 F CB 1.190 40.196 39.000 0.011 0.000 1.145 138 F HN -0.139 nan 8.300 nan 0.000 0.505 139 S N 3.303 119.130 115.700 0.211 0.000 2.505 139 S HA 0.697 5.167 4.470 0.000 0.000 0.280 139 S C -0.040 174.681 174.600 0.201 0.000 1.197 139 S CA -0.603 57.683 58.200 0.143 0.000 1.138 139 S CB 0.411 63.652 63.200 0.069 0.000 1.010 139 S HN 0.996 nan 8.310 nan 0.000 0.480 140 A N 2.659 125.650 122.820 0.286 0.000 2.304 140 A HA 0.751 5.071 4.320 0.000 0.000 0.301 140 A C 0.208 177.874 177.584 0.137 0.000 1.132 140 A CA -0.480 51.682 52.037 0.209 0.000 0.819 140 A CB 0.572 19.721 19.000 0.248 0.000 1.094 140 A HN 0.493 nan 8.150 nan 0.000 0.492 141 T N 1.461 116.070 114.554 0.091 0.000 2.840 141 T HA 0.615 4.966 4.350 0.000 0.000 0.287 141 T C -0.373 174.361 174.700 0.056 0.000 0.991 141 T CA 0.081 62.220 62.100 0.064 0.000 0.964 141 T CB 1.286 70.182 68.868 0.047 0.000 0.954 141 T HN 1.108 nan 8.240 nan 0.000 0.438 142 A N 2.952 125.805 122.820 0.055 0.000 2.331 142 A HA 0.737 5.057 4.320 0.000 0.000 0.320 142 A C 0.183 177.796 177.584 0.048 0.000 1.138 142 A CA -0.659 51.413 52.037 0.058 0.000 0.790 142 A CB 0.813 19.862 19.000 0.081 0.000 1.206 142 A HN 0.650 nan 8.150 nan 0.000 0.470 143 T N 3.056 117.637 114.554 0.045 0.000 2.767 143 T HA 0.412 4.762 4.350 0.000 0.000 0.288 143 T C -0.276 174.451 174.700 0.045 0.000 0.963 143 T CA -0.044 62.079 62.100 0.038 0.000 1.019 143 T CB 0.496 69.382 68.868 0.029 0.000 0.923 143 T HN 0.521 nan 8.240 nan 0.000 0.468 144 L N 5.307 126.554 121.223 0.040 0.000 2.255 144 L HA 0.513 4.854 4.340 0.000 0.000 0.289 144 L C -0.795 176.081 176.870 0.009 0.000 1.046 144 L CA -0.669 54.192 54.840 0.035 0.000 0.816 144 L CB 0.620 42.705 42.059 0.042 0.000 1.197 144 L HN 0.378 nan 8.230 nan 0.000 0.427 145 V N 4.743 124.649 119.914 -0.014 0.000 2.383 145 V HA 0.439 4.559 4.120 0.000 0.000 0.275 145 V C 0.508 176.551 176.094 -0.085 0.000 1.036 145 V CA -0.529 61.753 62.300 -0.030 0.000 0.889 145 V CB 1.239 33.046 31.823 -0.026 0.000 0.985 145 V HN 0.845 nan 8.190 nan 0.000 0.459 146 A N 3.741 126.518 122.820 -0.072 0.000 2.412 146 A HA 0.608 4.928 4.320 0.000 0.000 0.334 146 A C 0.199 177.667 177.584 -0.194 0.000 1.419 146 A CA -0.234 51.677 52.037 -0.209 0.000 0.930 146 A CB 0.687 19.592 19.000 -0.159 0.000 1.149 146 A HN 0.674 nan 8.150 nan 0.000 0.515 147 S N 2.207 117.770 115.700 -0.229 0.000 2.422 147 S HA 0.560 5.030 4.470 0.000 0.000 0.298 147 S C -0.942 173.550 174.600 -0.181 0.000 1.118 147 S CA -0.223 57.919 58.200 -0.097 0.000 1.083 147 S CB -0.167 62.990 63.200 -0.071 0.000 0.971 147 S HN 0.445 nan 8.310 nan 0.000 0.478 148 Y N 3.223 123.502 120.300 -0.035 0.000 2.327 148 Y HA 0.302 4.852 4.550 0.000 0.000 0.336 148 Y C 1.300 177.180 175.900 -0.033 0.000 1.035 148 Y CA -0.557 57.522 58.100 -0.036 0.000 1.165 148 Y CB 0.924 39.365 38.460 -0.033 0.000 1.181 148 Y HN 0.726 nan 8.280 nan 0.000 0.494 149 S N 0.000 115.747 115.700 0.078 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.225 58.200 0.042 0.000 1.107 149 S CB 0.000 63.204 63.200 0.007 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517