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 2jin_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXRVDYL VTEEEINLTR GPSGLGFNIV GGTDQQYVSN DSGIYVSRIK DATA SEQUENCE ENGAAALDGR LQEGDKILSV NGQDLKNLLH QDAVDLFRNA GYAVSLRVQH DATA SEQUENCE RESSI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.603 174.600 0.005 0.000 1.055 -1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 V N 2.456 122.385 119.914 0.025 0.000 2.447 5 V HA 0.345 4.468 4.120 0.006 0.000 0.292 5 V C -0.356 175.768 176.094 0.051 0.000 1.021 5 V CA -0.989 61.331 62.300 0.033 0.000 0.850 5 V CB 2.447 34.290 31.823 0.034 0.000 1.005 5 V HN -0.033 nan 8.190 nan 0.000 0.426 6 D N 2.208 122.639 120.400 0.051 0.000 2.345 6 D HA 0.089 4.733 4.640 0.006 0.000 0.247 6 D C 0.519 176.886 176.300 0.111 0.000 1.108 6 D CA -0.069 53.977 54.000 0.075 0.000 0.894 6 D CB 1.739 42.570 40.800 0.053 0.000 1.203 6 D HN 0.590 nan 8.370 nan 0.000 0.430 7 Y N 2.240 122.543 120.300 0.005 0.000 2.224 7 Y HA -0.026 4.527 4.550 0.005 0.000 0.289 7 Y C 0.365 176.269 175.900 0.007 0.000 1.146 7 Y CA 1.338 59.441 58.100 0.005 0.000 1.182 7 Y CB 0.261 38.723 38.460 0.004 0.000 0.983 7 Y HN 0.270 nan 8.280 nan 0.000 0.524 8 L N 0.938 122.173 121.223 0.020 0.000 2.372 8 L HA 0.367 4.710 4.340 0.006 0.000 0.274 8 L C -1.126 175.746 176.870 0.003 0.000 0.988 8 L CA -0.977 53.832 54.840 -0.052 0.000 0.833 8 L CB 2.139 44.200 42.059 0.004 0.000 1.236 8 L HN -0.397 nan 8.230 nan 0.000 0.410 9 V N 2.215 122.123 119.914 -0.010 0.000 2.322 9 V HA 0.108 4.232 4.120 0.006 0.000 0.258 9 V C 1.149 177.291 176.094 0.080 0.000 1.074 9 V CA 0.196 62.515 62.300 0.031 0.000 0.909 9 V CB 0.632 32.469 31.823 0.024 0.000 1.090 9 V HN 0.972 nan 8.190 nan 0.000 0.486 10 T N 0.210 114.813 114.554 0.082 0.000 2.990 10 T HA 0.227 4.580 4.350 0.006 0.000 0.249 10 T C 0.433 175.168 174.700 0.058 0.000 1.039 10 T CA -0.014 62.154 62.100 0.115 0.000 1.036 10 T CB 0.543 69.451 68.868 0.068 0.000 0.994 10 T HN 0.545 nan 8.240 nan 0.000 0.489 11 E N 0.562 120.763 120.200 0.002 0.000 2.212 11 E HA 0.539 4.892 4.350 0.006 0.000 0.268 11 E C -1.372 175.184 176.600 -0.073 0.000 0.902 11 E CA -0.677 55.671 56.400 -0.087 0.000 0.779 11 E CB 1.733 31.397 29.700 -0.060 0.000 1.172 11 E HN 0.407 nan 8.360 nan 0.000 0.409 12 E N 2.987 123.103 120.200 -0.140 0.000 2.352 12 E HA 0.139 4.493 4.350 0.006 0.000 0.280 12 E C -1.688 174.858 176.600 -0.090 0.000 0.930 12 E CA -0.593 55.758 56.400 -0.080 0.000 0.765 12 E CB 1.703 31.390 29.700 -0.022 0.000 1.219 12 E HN 0.489 nan 8.360 nan 0.000 0.434 13 E N 4.620 124.790 120.200 -0.050 0.000 2.174 13 E HA 0.392 4.746 4.350 0.006 0.000 0.282 13 E C -0.941 175.640 176.600 -0.032 0.000 0.992 13 E CA -0.452 55.921 56.400 -0.045 0.000 0.803 13 E CB 0.854 30.535 29.700 -0.033 0.000 1.090 13 E HN 0.397 nan 8.360 nan 0.000 0.396 14 I N 4.444 124.993 120.570 -0.035 0.000 2.418 14 I HA 0.262 4.436 4.170 0.006 0.000 0.287 14 I C -0.683 175.423 176.117 -0.017 0.000 1.008 14 I CA -1.016 60.270 61.300 -0.024 0.000 1.104 14 I CB 1.611 39.591 38.000 -0.034 0.000 1.264 14 I HN 0.411 nan 8.210 nan 0.000 0.438 15 N N 8.198 126.888 118.700 -0.017 0.000 2.439 15 N HA 0.501 5.244 4.740 0.006 0.000 0.249 15 N C -0.792 174.700 175.510 -0.030 0.000 1.003 15 N CA -0.271 52.765 53.050 -0.023 0.000 0.942 15 N CB 1.891 40.362 38.487 -0.025 0.000 1.115 15 N HN 0.437 nan 8.380 nan 0.000 0.505 16 L N 0.960 122.164 121.223 -0.031 0.000 2.334 16 L HA 0.559 4.902 4.340 0.006 0.000 0.270 16 L C 0.687 177.473 176.870 -0.140 0.000 1.018 16 L CA -0.805 54.011 54.840 -0.041 0.000 0.811 16 L CB 1.815 43.893 42.059 0.031 0.000 1.271 16 L HN 0.436 nan 8.230 nan 0.000 0.443 17 T N -1.490 112.944 114.554 -0.199 0.000 2.841 17 T HA 0.435 4.789 4.350 0.006 0.000 0.283 17 T C -0.302 174.255 174.700 -0.239 0.000 1.000 17 T CA -0.904 60.904 62.100 -0.487 0.000 0.977 17 T CB 1.852 70.348 68.868 -0.621 0.000 0.979 17 T HN 0.517 nan 8.240 nan 0.000 0.446 18 R N 1.125 121.499 120.500 -0.209 0.000 2.623 18 R HA 0.483 4.827 4.340 0.006 0.000 0.271 18 R C 0.799 177.210 176.300 0.184 0.000 1.043 18 R CA 0.184 56.321 56.100 0.062 0.000 1.083 18 R CB 0.022 30.416 30.300 0.157 0.000 0.974 18 R HN 0.944 nan 8.270 nan 0.000 0.436 19 G N 3.209 112.076 108.800 0.111 0.000 2.557 19 G HA2 0.276 4.239 3.960 0.006 0.000 0.302 19 G HA3 0.276 4.239 3.960 0.006 0.000 0.302 19 G C -1.836 173.110 174.900 0.076 0.000 1.311 19 G CA -1.154 44.009 45.100 0.104 0.000 1.030 19 G HN 0.483 nan 8.290 nan 0.000 0.509 20 P HA -0.029 nan 4.420 nan 0.000 0.218 20 P C 1.516 178.827 177.300 0.018 0.000 1.148 20 P CA 1.187 64.305 63.100 0.030 0.000 0.822 20 P CB 0.294 32.007 31.700 0.021 0.000 0.784 21 S N -1.530 114.178 115.700 0.013 0.000 2.597 21 S HA 0.466 4.939 4.470 0.006 0.000 0.224 21 S C 0.958 175.545 174.600 -0.023 0.000 0.955 21 S CA 0.340 58.538 58.200 -0.004 0.000 0.933 21 S CB -0.129 63.069 63.200 -0.004 0.000 0.788 21 S HN 0.442 nan 8.310 nan 0.000 0.488 22 G N 1.300 110.093 108.800 -0.012 0.000 2.472 22 G HA2 -0.183 3.780 3.960 0.006 0.000 0.205 22 G HA3 -0.183 3.780 3.960 0.006 0.000 0.205 22 G C 0.178 175.051 174.900 -0.045 0.000 1.270 22 G CA -0.422 44.652 45.100 -0.043 0.000 0.974 22 G HN 0.233 nan 8.290 nan 0.000 0.542 23 L N 1.463 122.614 121.223 -0.119 0.000 2.313 23 L HA 0.363 4.707 4.340 0.006 0.000 0.214 23 L C 2.211 179.090 176.870 0.017 0.000 1.119 23 L CA 1.318 56.127 54.840 -0.052 0.000 0.809 23 L CB -0.389 41.617 42.059 -0.087 0.000 0.933 23 L HN 2.251 nan 8.230 nan 0.000 0.449 24 G N 0.597 109.340 108.800 -0.095 0.000 2.207 24 G HA2 -0.261 3.703 3.960 0.006 0.000 0.216 24 G HA3 -0.261 3.703 3.960 0.006 0.000 0.216 24 G C -0.179 174.801 174.900 0.133 0.000 1.053 24 G CA 0.054 45.163 45.100 0.017 0.000 0.764 24 G HN 0.331 nan 8.290 nan 0.000 0.495 25 F N -1.909 117.994 119.950 -0.079 0.000 2.668 25 F HA 0.791 5.322 4.527 0.005 0.000 0.309 25 F C -0.805 174.933 175.800 -0.102 0.000 1.117 25 F CA -2.013 55.938 58.000 -0.082 0.000 0.951 25 F CB 0.691 39.638 39.000 -0.089 0.000 1.323 25 F HN -0.052 nan 8.300 nan 0.000 0.451 26 N N 1.969 120.754 118.700 0.142 0.000 2.417 26 N HA 0.692 5.435 4.740 0.006 0.000 0.300 26 N C -0.936 174.674 175.510 0.167 0.000 1.102 26 N CA -0.564 52.520 53.050 0.057 0.000 0.886 26 N CB 2.214 40.740 38.487 0.065 0.000 1.203 26 N HN 0.874 nan 8.380 nan 0.000 0.496 27 I N -1.923 118.711 120.570 0.106 0.000 2.740 27 I HA 0.796 4.969 4.170 0.006 0.000 0.303 27 I C -0.093 176.188 176.117 0.274 0.000 1.044 27 I CA -1.109 60.295 61.300 0.174 0.000 1.064 27 I CB 1.881 39.934 38.000 0.088 0.000 1.249 27 I HN 0.224 nan 8.210 nan 0.000 0.433 28 V N 1.343 121.430 119.914 0.287 0.000 3.155 28 V HA 1.094 5.218 4.120 0.006 0.000 0.313 28 V C 0.251 176.541 176.094 0.325 0.000 1.162 28 V CA 0.046 62.530 62.300 0.307 0.000 1.048 28 V CB 0.725 32.652 31.823 0.173 0.000 1.092 28 V HN 1.725 nan 8.190 nan 0.000 0.447 29 G N -0.740 108.215 108.800 0.258 0.000 2.610 29 G HA2 0.562 4.526 3.960 0.006 0.000 0.304 29 G HA3 0.562 4.526 3.960 0.006 0.000 0.304 29 G C 0.371 175.409 174.900 0.230 0.000 1.309 29 G CA -0.015 45.202 45.100 0.195 0.000 0.906 29 G HN 3.205 nan 8.290 nan 0.000 0.521 30 G N -3.296 105.579 108.800 0.125 0.000 2.392 30 G HA2 0.530 4.494 3.960 0.006 0.000 0.677 30 G HA3 0.530 4.494 3.960 0.006 0.000 0.677 30 G C 0.906 175.829 174.900 0.039 0.000 1.334 30 G CA 0.847 46.006 45.100 0.098 0.000 0.961 30 G HN 2.475 nan 8.290 nan 0.000 0.616 31 T N -2.396 112.179 114.554 0.035 0.000 2.929 31 T HA -0.036 4.318 4.350 0.006 0.000 0.271 31 T C 1.416 176.123 174.700 0.012 0.000 1.085 31 T CA 2.200 64.310 62.100 0.018 0.000 1.125 31 T CB -0.181 68.699 68.868 0.020 0.000 0.874 31 T HN 0.881 nan 8.240 nan 0.000 0.494 32 D N 0.519 120.936 120.400 0.028 0.000 2.342 32 D HA 0.018 4.662 4.640 0.006 0.000 0.221 32 D C 0.745 177.047 176.300 0.004 0.000 1.101 32 D CA -0.126 53.897 54.000 0.039 0.000 0.837 32 D CB -0.222 40.618 40.800 0.068 0.000 0.938 32 D HN 0.476 nan 8.370 nan 0.000 0.508 33 Q N 0.332 120.052 119.800 -0.134 0.000 2.506 33 Q HA 0.147 4.490 4.340 0.006 0.000 0.380 33 Q C 0.545 176.156 176.000 -0.648 0.000 0.867 33 Q CA -0.297 55.168 55.803 -0.563 0.000 1.093 33 Q CB 1.073 29.544 28.738 -0.445 0.000 1.388 33 Q HN 0.007 nan 8.270 nan 0.000 0.400 34 Q N -0.633 118.970 119.800 -0.329 0.000 2.364 34 Q HA -0.143 4.200 4.340 0.006 0.000 0.209 34 Q C 1.425 177.325 176.000 -0.166 0.000 0.977 34 Q CA 1.274 56.975 55.803 -0.169 0.000 0.885 34 Q CB -0.117 28.601 28.738 -0.032 0.000 0.941 34 Q HN 0.704 nan 8.270 nan 0.000 0.464 35 Y N -1.292 119.015 120.300 0.012 0.000 2.439 35 Y HA -0.051 4.501 4.550 0.004 0.000 0.292 35 Y C 2.053 177.944 175.900 -0.015 0.000 1.130 35 Y CA 0.668 58.767 58.100 -0.002 0.000 1.254 35 Y CB -0.974 37.482 38.460 -0.006 0.000 1.000 35 Y HN -0.046 nan 8.280 nan 0.000 0.554 36 V N -0.605 119.130 119.914 -0.298 0.000 2.427 36 V HA 0.003 4.127 4.120 0.006 0.000 0.248 36 V C 0.797 176.814 176.094 -0.128 0.000 1.051 36 V CA 0.745 62.971 62.300 -0.123 0.000 1.048 36 V CB -0.924 30.779 31.823 -0.200 0.000 0.666 36 V HN 0.524 nan 8.190 nan 0.000 0.456 37 S N 0.221 115.841 115.700 -0.134 0.000 2.579 37 S HA 0.436 4.910 4.470 0.006 0.000 0.272 37 S C 0.063 174.635 174.600 -0.048 0.000 1.141 37 S CA -0.139 57.976 58.200 -0.141 0.000 0.843 37 S CB 1.476 64.514 63.200 -0.270 0.000 1.122 37 S HN 0.515 nan 8.310 nan 0.000 0.468 38 N N 0.032 118.715 118.700 -0.028 0.000 2.461 38 N HA 0.097 4.840 4.740 0.006 0.000 0.188 38 N C -0.505 175.025 175.510 0.033 0.000 1.134 38 N CA 0.322 53.376 53.050 0.006 0.000 0.878 38 N CB -0.134 38.357 38.487 0.007 0.000 0.972 38 N HN 0.687 nan 8.380 nan 0.000 0.456 39 D N -0.138 120.303 120.400 0.068 0.000 2.346 39 D HA 0.151 4.795 4.640 0.006 0.000 0.255 39 D C -1.218 175.196 176.300 0.190 0.000 1.276 39 D CA -0.443 53.628 54.000 0.118 0.000 0.941 39 D CB 0.916 41.805 40.800 0.148 0.000 1.199 39 D HN 0.042 nan 8.370 nan 0.000 0.537 40 S N 2.074 117.842 115.700 0.114 0.000 2.552 40 S HA 0.564 5.037 4.470 0.006 0.000 0.289 40 S C 0.485 175.157 174.600 0.120 0.000 1.304 40 S CA 0.839 59.108 58.200 0.116 0.000 1.063 40 S CB 0.112 63.340 63.200 0.047 0.000 0.848 40 S HN 0.691 nan 8.310 nan 0.000 0.499 41 G N 3.397 112.289 108.800 0.153 0.000 2.336 41 G HA2 0.274 4.237 3.960 0.006 0.000 0.286 41 G HA3 0.274 4.237 3.960 0.006 0.000 0.286 41 G C -1.729 173.196 174.900 0.041 0.000 1.269 41 G CA -0.817 44.284 45.100 0.002 0.000 0.873 41 G HN 0.610 nan 8.290 nan 0.000 0.494 42 I N 0.944 121.465 120.570 -0.083 0.000 2.336 42 I HA 0.514 4.688 4.170 0.006 0.000 0.292 42 I C -0.915 175.123 176.117 -0.131 0.000 0.991 42 I CA -0.617 60.700 61.300 0.029 0.000 1.227 42 I CB 0.739 38.790 38.000 0.084 0.000 1.366 42 I HN 0.440 nan 8.210 nan 0.000 0.466 43 Y N 4.098 124.443 120.300 0.076 0.000 2.485 43 Y HA 0.406 4.958 4.550 0.005 0.000 0.345 43 Y C 0.207 176.144 175.900 0.062 0.000 0.998 43 Y CA -0.995 57.135 58.100 0.051 0.000 1.059 43 Y CB 2.061 40.544 38.460 0.039 0.000 1.234 43 Y HN 0.156 nan 8.280 nan 0.000 0.461 44 V N 2.730 122.748 119.914 0.174 0.000 2.415 44 V HA 0.018 4.141 4.120 0.006 0.000 0.267 44 V C 0.650 176.828 176.094 0.139 0.000 1.042 44 V CA 0.505 62.872 62.300 0.111 0.000 1.000 44 V CB 0.565 32.353 31.823 -0.059 0.000 1.015 44 V HN 1.017 nan 8.190 nan 0.000 0.478 45 S N 4.348 120.136 115.700 0.146 0.000 2.486 45 S HA 0.196 4.670 4.470 0.006 0.000 0.220 45 S C 0.751 175.401 174.600 0.083 0.000 1.011 45 S CA -0.178 58.086 58.200 0.105 0.000 0.921 45 S CB 0.274 63.535 63.200 0.102 0.000 0.785 45 S HN 0.679 nan 8.310 nan 0.000 0.517 46 R N 0.054 120.614 120.500 0.100 0.000 2.561 46 R HA 0.462 4.805 4.340 0.006 0.000 0.266 46 R C -2.024 174.341 176.300 0.108 0.000 1.091 46 R CA -0.611 55.538 56.100 0.082 0.000 0.927 46 R CB 0.998 31.338 30.300 0.067 0.000 1.240 46 R HN 0.120 nan 8.270 nan 0.000 0.449 47 I N 4.527 125.144 120.570 0.078 0.000 2.315 47 I HA 0.272 4.445 4.170 0.006 0.000 0.291 47 I C 0.051 176.210 176.117 0.070 0.000 1.006 47 I CA -0.656 60.696 61.300 0.086 0.000 1.265 47 I CB 1.330 39.358 38.000 0.046 0.000 1.387 47 I HN 0.479 nan 8.210 nan 0.000 0.475 48 K N 4.544 124.991 120.400 0.079 0.000 2.368 48 K HA 0.091 4.414 4.320 0.006 0.000 0.282 48 K C 0.117 176.739 176.600 0.037 0.000 1.035 48 K CA -0.513 55.802 56.287 0.047 0.000 0.973 48 K CB 0.740 33.260 32.500 0.034 0.000 0.957 48 K HN 0.417 nan 8.250 nan 0.000 0.474 49 E N 2.002 122.218 120.200 0.027 0.000 2.558 49 E HA -0.134 4.220 4.350 0.006 0.000 0.255 49 E C -0.258 176.355 176.600 0.021 0.000 0.968 49 E CA 0.868 57.281 56.400 0.021 0.000 0.939 49 E CB -0.248 29.462 29.700 0.016 0.000 0.921 49 E HN 0.624 nan 8.360 nan 0.000 0.477 50 N N 1.172 119.885 118.700 0.021 0.000 2.828 50 N HA -0.236 4.508 4.740 0.006 0.000 0.248 50 N C 0.260 175.785 175.510 0.025 0.000 1.044 50 N CA 0.539 53.602 53.050 0.021 0.000 0.851 50 N CB -1.071 37.426 38.487 0.016 0.000 1.136 50 N HN 0.538 nan 8.380 nan 0.000 0.572 51 G N -0.753 108.066 108.800 0.032 0.000 2.532 51 G HA2 0.649 4.613 3.960 0.006 0.000 0.291 51 G HA3 0.649 4.613 3.960 0.006 0.000 0.291 51 G C 1.049 175.976 174.900 0.045 0.000 1.349 51 G CA -0.010 45.112 45.100 0.036 0.000 1.038 51 G HN 0.195 nan 8.290 nan 0.000 0.518 52 A N -0.506 122.345 122.820 0.053 0.000 1.865 52 A HA 0.118 4.441 4.320 0.006 0.000 0.217 52 A C 2.752 180.374 177.584 0.062 0.000 1.191 52 A CA 2.852 54.923 52.037 0.055 0.000 0.623 52 A CB -1.089 17.944 19.000 0.055 0.000 0.826 52 A HN 1.333 nan 8.150 nan 0.000 0.444 53 A N -0.334 122.547 122.820 0.101 0.000 1.933 53 A HA 0.150 4.473 4.320 0.006 0.000 0.218 53 A C 2.496 180.107 177.584 0.046 0.000 1.175 53 A CA 2.182 54.273 52.037 0.089 0.000 0.628 53 A CB -0.999 18.093 19.000 0.154 0.000 0.814 53 A HN 1.079 nan 8.150 nan 0.000 0.444 54 A N -0.177 122.673 122.820 0.050 0.000 1.858 54 A HA -0.053 4.270 4.320 0.006 0.000 0.216 54 A C 2.173 179.770 177.584 0.021 0.000 1.190 54 A CA 1.533 53.588 52.037 0.031 0.000 0.617 54 A CB -0.643 18.376 19.000 0.032 0.000 0.827 54 A HN 0.468 nan 8.150 nan 0.000 0.443 55 L N -0.729 120.509 121.223 0.025 0.000 2.083 55 L HA -0.196 4.148 4.340 0.006 0.000 0.209 55 L C 2.373 179.252 176.870 0.015 0.000 1.083 55 L CA 1.817 56.669 54.840 0.020 0.000 0.752 55 L CB -0.588 41.485 42.059 0.024 0.000 0.899 55 L HN 0.552 nan 8.230 nan 0.000 0.433 56 D N -0.496 119.914 120.400 0.017 0.000 2.144 56 D HA -0.145 4.499 4.640 0.006 0.000 0.199 56 D C 1.722 178.025 176.300 0.005 0.000 0.984 56 D CA 1.731 55.737 54.000 0.010 0.000 0.834 56 D CB 0.087 40.894 40.800 0.010 0.000 0.955 56 D HN 0.348 nan 8.370 nan 0.000 0.465 57 G N -0.483 108.319 108.800 0.003 0.000 2.241 57 G HA2 -0.361 3.602 3.960 0.006 0.000 0.244 57 G HA3 -0.361 3.602 3.960 0.006 0.000 0.244 57 G C 1.375 176.270 174.900 -0.009 0.000 0.998 57 G CA 0.441 45.539 45.100 -0.004 0.000 0.621 57 G HN 0.379 nan 8.290 nan 0.000 0.519 58 R N -0.833 119.666 120.500 -0.000 0.000 2.128 58 R HA 0.352 4.695 4.340 0.006 0.000 0.211 58 R C 1.168 177.495 176.300 0.045 0.000 1.067 58 R CA 0.261 56.372 56.100 0.018 0.000 1.010 58 R CB 0.003 30.320 30.300 0.029 0.000 0.922 58 R HN 0.351 nan 8.270 nan 0.000 0.457 59 L N 2.170 123.393 121.223 -0.001 0.000 2.453 59 L HA 0.004 4.347 4.340 0.006 0.000 0.272 59 L C -0.466 176.391 176.870 -0.020 0.000 1.182 59 L CA 0.847 55.663 54.840 -0.039 0.000 0.858 59 L CB 0.677 42.624 42.059 -0.187 0.000 1.120 59 L HN 0.059 nan 8.230 nan 0.000 0.474 60 Q N 3.618 123.429 119.800 0.018 0.000 2.387 60 Q HA 0.306 4.649 4.340 0.006 0.000 0.273 60 Q C -0.856 175.152 176.000 0.014 0.000 1.089 60 Q CA -0.779 55.031 55.803 0.012 0.000 0.824 60 Q CB 1.662 30.410 28.738 0.017 0.000 1.367 60 Q HN 0.590 nan 8.270 nan 0.000 0.443 61 E N -0.235 119.975 120.200 0.017 0.000 2.414 61 E HA 0.191 4.545 4.350 0.006 0.000 0.263 61 E C 0.494 177.131 176.600 0.062 0.000 1.000 61 E CA 1.178 57.600 56.400 0.037 0.000 0.914 61 E CB 0.160 29.880 29.700 0.033 0.000 0.948 61 E HN 0.831 nan 8.360 nan 0.000 0.444 62 G N 3.979 112.838 108.800 0.098 0.000 2.217 62 G HA2 -0.227 3.737 3.960 0.006 0.000 0.246 62 G HA3 -0.227 3.737 3.960 0.006 0.000 0.246 62 G C -0.142 174.894 174.900 0.227 0.000 0.990 62 G CA 0.117 45.306 45.100 0.148 0.000 0.627 62 G HN 0.640 nan 8.290 nan 0.000 0.522 63 D N 0.872 121.355 120.400 0.139 0.000 2.472 63 D HA 0.363 5.006 4.640 0.006 0.000 0.237 63 D C 0.593 176.886 176.300 -0.011 0.000 1.141 63 D CA 0.494 54.532 54.000 0.062 0.000 0.875 63 D CB 0.862 41.645 40.800 -0.029 0.000 1.192 63 D HN 0.451 nan 8.370 nan 0.000 0.450 64 K N 2.429 122.719 120.400 -0.183 0.000 2.211 64 K HA 0.342 4.666 4.320 0.006 0.000 0.275 64 K C -0.480 175.937 176.600 -0.305 0.000 1.024 64 K CA -0.551 55.425 56.287 -0.520 0.000 0.887 64 K CB 0.547 32.685 32.500 -0.604 0.000 1.084 64 K HN 0.379 nan 8.250 nan 0.000 0.463 65 I N 7.289 127.712 120.570 -0.246 0.000 2.301 65 I HA 0.035 4.208 4.170 0.006 0.000 0.292 65 I C 1.055 177.101 176.117 -0.118 0.000 1.046 65 I CA -0.322 60.908 61.300 -0.116 0.000 1.282 65 I CB 0.946 38.977 38.000 0.052 0.000 1.409 65 I HN 0.672 nan 8.210 nan 0.000 0.484 66 L N 4.618 125.769 121.223 -0.120 0.000 2.131 66 L HA 0.016 4.360 4.340 0.006 0.000 0.206 66 L C 0.810 177.626 176.870 -0.090 0.000 1.087 66 L CA 0.710 55.486 54.840 -0.107 0.000 0.767 66 L CB -0.321 41.678 42.059 -0.100 0.000 0.917 66 L HN 0.748 nan 8.230 nan 0.000 0.441 67 S N -1.821 113.827 115.700 -0.086 0.000 2.547 67 S HA 0.613 5.086 4.470 0.006 0.000 0.270 67 S C -0.977 173.560 174.600 -0.104 0.000 1.150 67 S CA -0.871 57.271 58.200 -0.097 0.000 0.850 67 S CB 2.301 65.453 63.200 -0.081 0.000 1.118 67 S HN -0.205 nan 8.310 nan 0.000 0.461 68 V N 2.762 122.581 119.914 -0.158 0.000 2.444 68 V HA 0.507 4.631 4.120 0.006 0.000 0.294 68 V C -0.317 175.701 176.094 -0.128 0.000 1.022 68 V CA -0.815 61.381 62.300 -0.173 0.000 0.850 68 V CB 0.970 32.550 31.823 -0.405 0.000 0.992 68 V HN 1.043 nan 8.190 nan 0.000 0.426 69 N N 4.033 122.687 118.700 -0.077 0.000 2.716 69 N HA -0.228 4.515 4.740 0.006 0.000 0.250 69 N C 1.250 176.725 175.510 -0.059 0.000 1.033 69 N CA 1.661 54.676 53.050 -0.058 0.000 0.727 69 N CB -1.074 37.379 38.487 -0.057 0.000 0.950 69 N HN 1.522 nan 8.380 nan 0.000 0.541 70 G N -1.574 107.190 108.800 -0.060 0.000 2.212 70 G HA2 -0.384 3.579 3.960 0.006 0.000 0.266 70 G HA3 -0.384 3.579 3.960 0.006 0.000 0.266 70 G C -0.042 174.820 174.900 -0.063 0.000 0.978 70 G CA 0.740 45.807 45.100 -0.055 0.000 0.632 70 G HN 0.679 nan 8.290 nan 0.000 0.537 71 Q N 1.603 121.354 119.800 -0.082 0.000 2.314 71 Q HA 0.499 4.842 4.340 0.006 0.000 0.257 71 Q C -0.018 175.924 176.000 -0.097 0.000 0.975 71 Q CA -0.537 55.214 55.803 -0.087 0.000 0.933 71 Q CB 0.782 29.457 28.738 -0.104 0.000 1.195 71 Q HN 0.294 nan 8.270 nan 0.000 0.426 72 D N 3.381 123.735 120.400 -0.076 0.000 2.443 72 D HA -0.021 4.622 4.640 0.006 0.000 0.239 72 D C 0.220 176.471 176.300 -0.082 0.000 1.136 72 D CA 0.259 54.215 54.000 -0.073 0.000 0.879 72 D CB 0.823 41.590 40.800 -0.055 0.000 1.195 72 D HN 0.748 nan 8.370 nan 0.000 0.443 73 L N 3.255 124.428 121.223 -0.083 0.000 2.693 73 L HA 0.067 4.411 4.340 0.006 0.000 0.235 73 L C 2.155 178.994 176.870 -0.051 0.000 1.127 73 L CA -0.160 54.634 54.840 -0.077 0.000 0.914 73 L CB -0.122 41.889 42.059 -0.081 0.000 1.193 73 L HN 0.450 nan 8.230 nan 0.000 0.502 74 K N -0.362 120.010 120.400 -0.047 0.000 2.209 74 K HA -0.113 4.210 4.320 0.006 0.000 0.204 74 K C 0.668 177.257 176.600 -0.018 0.000 1.048 74 K CA 1.271 57.539 56.287 -0.032 0.000 0.940 74 K CB -0.084 32.398 32.500 -0.031 0.000 0.729 74 K HN 0.217 nan 8.250 nan 0.000 0.451 75 N N 0.748 119.436 118.700 -0.019 0.000 2.338 75 N HA 0.229 4.972 4.740 0.006 0.000 0.251 75 N C -0.983 174.522 175.510 -0.007 0.000 1.199 75 N CA -0.082 52.962 53.050 -0.010 0.000 0.879 75 N CB 0.680 39.160 38.487 -0.011 0.000 1.159 75 N HN 0.133 nan 8.380 nan 0.000 0.514 76 L N 1.047 122.265 121.223 -0.008 0.000 2.309 76 L HA 0.463 4.807 4.340 0.006 0.000 0.282 76 L C 0.535 177.417 176.870 0.019 0.000 1.036 76 L CA -0.756 54.081 54.840 -0.004 0.000 0.806 76 L CB 1.740 43.785 42.059 -0.024 0.000 1.220 76 L HN -0.151 nan 8.230 nan 0.000 0.429 77 L N 1.705 122.946 121.223 0.030 0.000 2.492 77 L HA -0.070 4.273 4.340 0.006 0.000 0.280 77 L C 1.582 178.505 176.870 0.088 0.000 1.240 77 L CA 0.120 54.999 54.840 0.065 0.000 0.831 77 L CB 0.218 42.316 42.059 0.064 0.000 1.100 77 L HN 0.633 nan 8.230 nan 0.000 0.505 78 H N 0.747 119.841 119.070 0.041 0.000 2.289 78 H HA -0.255 4.303 4.556 0.004 0.000 0.296 78 H C 2.012 177.380 175.328 0.067 0.000 1.091 78 H CA 2.465 58.550 56.048 0.060 0.000 1.274 78 H CB 0.235 30.033 29.762 0.060 0.000 1.364 78 H HN 0.664 nan 8.280 nan 0.000 0.490 79 Q N 0.339 120.238 119.800 0.165 0.000 2.124 79 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 79 Q C 1.535 177.553 176.000 0.030 0.000 0.977 79 Q CA 1.998 57.862 55.803 0.101 0.000 0.850 79 Q CB -0.197 28.605 28.738 0.107 0.000 0.901 79 Q HN 0.574 nan 8.270 nan 0.000 0.429 80 D N -0.401 120.013 120.400 0.022 0.000 2.178 80 D HA -0.094 4.550 4.640 0.006 0.000 0.202 80 D C 1.537 177.821 176.300 -0.028 0.000 0.974 80 D CA 1.336 55.335 54.000 -0.002 0.000 0.841 80 D CB -0.294 40.505 40.800 -0.003 0.000 0.953 80 D HN 0.412 nan 8.370 nan 0.000 0.478 81 A N 0.522 123.320 122.820 -0.037 0.000 1.873 81 A HA -0.106 4.217 4.320 0.006 0.000 0.215 81 A C 2.509 180.146 177.584 0.088 0.000 1.186 81 A CA 1.016 53.035 52.037 -0.029 0.000 0.616 81 A CB -0.758 18.248 19.000 0.010 0.000 0.823 81 A HN 0.120 nan 8.150 nan 0.000 0.442 82 V N 1.007 120.945 119.914 0.040 0.000 2.282 82 V HA -0.309 3.814 4.120 0.006 0.000 0.249 82 V C 2.187 178.342 176.094 0.100 0.000 1.057 82 V CA 2.477 64.830 62.300 0.088 0.000 1.032 82 V CB -0.874 30.951 31.823 0.003 0.000 0.645 82 V HN 0.518 nan 8.190 nan 0.000 0.447 83 D N -0.407 120.018 120.400 0.041 0.000 2.144 83 D HA -0.140 4.503 4.640 0.006 0.000 0.199 83 D C 2.052 178.355 176.300 0.005 0.000 0.984 83 D CA 1.081 55.095 54.000 0.023 0.000 0.834 83 D CB -0.281 40.524 40.800 0.009 0.000 0.955 83 D HN 0.396 nan 8.370 nan 0.000 0.465 84 L N -0.295 120.902 121.223 -0.044 0.000 1.989 84 L HA -0.220 4.123 4.340 0.006 0.000 0.211 84 L C 2.248 179.042 176.870 -0.127 0.000 1.071 84 L CA 1.294 56.054 54.840 -0.132 0.000 0.749 84 L CB -0.260 41.645 42.059 -0.256 0.000 0.890 84 L HN -0.099 nan 8.230 nan 0.000 0.431 85 F N 0.177 120.104 119.950 -0.037 0.000 2.126 85 F HA -0.234 4.296 4.527 0.005 0.000 0.299 85 F C 2.715 178.491 175.800 -0.041 0.000 1.096 85 F CA 1.615 59.592 58.000 -0.039 0.000 1.255 85 F CB -0.486 38.470 39.000 -0.073 0.000 0.997 85 F HN -0.007 nan 8.300 nan 0.000 0.479 86 R N -0.399 120.187 120.500 0.143 0.000 2.120 86 R HA -0.176 4.167 4.340 0.006 0.000 0.234 86 R C 1.658 177.987 176.300 0.048 0.000 1.123 86 R CA 1.456 57.599 56.100 0.072 0.000 0.975 86 R CB -0.616 29.711 30.300 0.046 0.000 0.866 86 R HN 0.224 nan 8.270 nan 0.000 0.446 87 N N 0.427 119.144 118.700 0.029 0.000 2.461 87 N HA -0.014 4.730 4.740 0.006 0.000 0.188 87 N C 1.031 176.547 175.510 0.010 0.000 1.134 87 N CA 0.514 53.570 53.050 0.011 0.000 0.878 87 N CB 0.270 38.752 38.487 -0.008 0.000 0.972 87 N HN 0.177 nan 8.380 nan 0.000 0.456 88 A N -0.491 122.340 122.820 0.018 0.000 2.208 88 A HA 0.469 4.793 4.320 0.006 0.000 0.209 88 A C 1.219 178.824 177.584 0.036 0.000 1.161 88 A CA 0.605 52.649 52.037 0.012 0.000 0.782 88 A CB -0.782 18.223 19.000 0.008 0.000 0.816 88 A HN 0.473 nan 8.150 nan 0.000 0.477 89 G N -1.634 107.200 108.800 0.057 0.000 2.681 89 G HA2 -0.324 3.640 3.960 0.006 0.000 0.220 89 G HA3 -0.324 3.640 3.960 0.006 0.000 0.220 89 G C 0.401 175.378 174.900 0.129 0.000 1.353 89 G CA 0.280 45.433 45.100 0.089 0.000 0.872 89 G HN 0.889 nan 8.290 nan 0.000 0.557 90 Y N 1.067 121.381 120.300 0.022 0.000 2.153 90 Y HA 0.448 5.001 4.550 0.005 0.000 0.289 90 Y C 2.089 178.009 175.900 0.034 0.000 1.127 90 Y CA 2.371 60.486 58.100 0.025 0.000 1.131 90 Y CB -0.684 37.787 38.460 0.018 0.000 0.995 90 Y HN 1.258 nan 8.280 nan 0.000 0.505 91 A N 0.867 123.588 122.820 -0.164 0.000 2.289 91 A HA 0.601 4.925 4.320 0.006 0.000 0.298 91 A C -1.184 176.351 177.584 -0.081 0.000 1.208 91 A CA -0.382 51.526 52.037 -0.216 0.000 0.845 91 A CB 0.420 19.357 19.000 -0.106 0.000 1.125 91 A HN 0.070 nan 8.150 nan 0.000 0.517 92 V N 2.360 122.233 119.914 -0.068 0.000 2.577 92 V HA 0.381 4.505 4.120 0.006 0.000 0.303 92 V C 0.038 176.137 176.094 0.007 0.000 1.042 92 V CA -0.494 61.807 62.300 0.003 0.000 0.872 92 V CB 1.952 33.820 31.823 0.075 0.000 0.998 92 V HN 0.840 nan 8.190 nan 0.000 0.423 93 S N 5.977 121.677 115.700 -0.000 0.000 2.422 93 S HA 0.662 5.136 4.470 0.006 0.000 0.308 93 S C -0.369 174.230 174.600 -0.001 0.000 1.097 93 S CA -0.426 57.769 58.200 -0.007 0.000 1.099 93 S CB 0.412 63.600 63.200 -0.020 0.000 0.976 93 S HN 0.507 nan 8.310 nan 0.000 0.471 94 L N 3.477 124.703 121.223 0.006 0.000 2.309 94 L HA 0.595 4.938 4.340 0.006 0.000 0.282 94 L C 0.468 177.311 176.870 -0.044 0.000 1.036 94 L CA -0.856 53.984 54.840 0.001 0.000 0.806 94 L CB 0.827 42.896 42.059 0.017 0.000 1.220 94 L HN 0.293 nan 8.230 nan 0.000 0.429 95 R N 2.836 123.300 120.500 -0.060 0.000 2.295 95 R HA 0.581 4.924 4.340 0.006 0.000 0.324 95 R C -0.947 175.281 176.300 -0.120 0.000 0.968 95 R CA -0.389 55.660 56.100 -0.085 0.000 0.837 95 R CB 1.702 31.958 30.300 -0.074 0.000 1.133 95 R HN 0.543 nan 8.270 nan 0.000 0.450 96 V N 0.788 120.597 119.914 -0.176 0.000 2.960 96 V HA 0.570 4.693 4.120 0.006 0.000 0.315 96 V C -0.706 175.213 176.094 -0.292 0.000 1.087 96 V CA -0.974 61.180 62.300 -0.244 0.000 0.982 96 V CB 2.153 33.790 31.823 -0.310 0.000 1.039 96 V HN 0.716 nan 8.190 nan 0.000 0.437 97 Q N 2.169 121.813 119.800 -0.260 0.000 2.341 97 Q HA 0.395 4.738 4.340 0.006 0.000 0.268 97 Q C -0.888 175.014 176.000 -0.164 0.000 1.013 97 Q CA -0.710 54.976 55.803 -0.196 0.000 0.798 97 Q CB 0.903 29.576 28.738 -0.108 0.000 1.253 97 Q HN 0.985 nan 8.270 nan 0.000 0.457 98 H N 2.272 121.330 119.070 -0.020 0.000 2.757 98 H HA 0.072 4.632 4.556 0.006 0.000 0.370 98 H C 0.059 175.398 175.328 0.019 0.000 1.172 98 H CA 0.088 56.132 56.048 -0.007 0.000 1.426 98 H CB 0.555 30.308 29.762 -0.015 0.000 1.438 98 H HN 0.591 nan 8.280 nan 0.000 0.612 99 R N 1.517 122.124 120.500 0.179 0.000 2.538 99 R HA -0.014 4.329 4.340 0.006 0.000 0.282 99 R C -0.229 176.124 176.300 0.089 0.000 1.009 99 R CA 0.363 56.537 56.100 0.122 0.000 1.063 99 R CB 0.314 30.668 30.300 0.091 0.000 0.945 99 R HN 0.751 nan 8.270 nan 0.000 0.414 100 E N 2.496 122.744 120.200 0.080 0.000 2.263 100 E HA 0.245 4.599 4.350 0.006 0.000 0.268 100 E C -1.644 174.986 176.600 0.050 0.000 0.884 100 E CA -0.618 55.817 56.400 0.059 0.000 0.766 100 E CB 1.745 31.480 29.700 0.057 0.000 1.196 100 E HN 0.581 nan 8.360 nan 0.000 0.416 101 S N 1.977 117.698 115.700 0.035 0.000 2.482 101 S HA 0.393 4.867 4.470 0.006 0.000 0.303 101 S C -0.755 173.859 174.600 0.023 0.000 1.091 101 S CA -0.775 57.441 58.200 0.026 0.000 1.057 101 S CB 1.818 65.029 63.200 0.018 0.000 1.031 101 S HN 0.443 nan 8.310 nan 0.000 0.485 102 S N 3.403 119.116 115.700 0.020 0.000 2.499 102 S HA 0.434 4.907 4.470 0.006 0.000 0.275 102 S C -0.007 174.600 174.600 0.013 0.000 1.257 102 S CA -0.548 57.663 58.200 0.018 0.000 1.050 102 S CB 0.035 63.245 63.200 0.017 0.000 0.937 102 S HN 0.451 nan 8.310 nan 0.000 0.490 103 I N 0.000 120.578 120.570 0.013 0.000 2.984 103 I HA 0.000 4.173 4.170 0.006 0.000 0.288 103 I CA 0.000 61.306 61.300 0.011 0.000 1.566 103 I CB 0.000 38.007 38.000 0.011 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494