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 1jlt_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXGcX NXXXXXXPKL AIYSYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKNYKFL SSXSRcRQTS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.628 175.510 0.197 0.000 1.280 1 N CA 0.000 53.076 53.050 0.043 0.000 0.885 1 N CB 0.000 38.500 38.487 0.022 0.000 1.341 2 L N -0.669 120.712 121.223 0.263 0.000 2.201 2 L HA 0.079 4.418 4.340 -0.002 0.000 0.212 2 L C 1.888 178.926 176.870 0.280 0.000 1.105 2 L CA 1.082 56.127 54.840 0.341 0.000 0.775 2 L CB -0.454 41.799 42.059 0.322 0.000 0.913 2 L HN 0.520 nan 8.230 nan 0.000 0.440 3 F N 1.034 121.043 119.950 0.098 0.000 2.095 3 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 3 F C 2.599 178.432 175.800 0.054 0.000 1.104 3 F CA 1.734 59.774 58.000 0.067 0.000 1.232 3 F CB -0.040 38.992 39.000 0.053 0.000 0.987 3 F HN 0.063 nan 8.300 nan 0.000 0.475 4 Q N -0.915 119.058 119.800 0.287 0.000 2.123 4 Q HA -0.179 4.160 4.340 -0.002 0.000 0.199 4 Q C 2.151 178.189 176.000 0.063 0.000 0.966 4 Q CA 1.470 57.337 55.803 0.108 0.000 0.845 4 Q CB -0.511 28.127 28.738 -0.167 0.000 0.907 4 Q HN 0.482 nan 8.270 nan 0.000 0.439 5 F N 1.510 121.457 119.950 -0.005 0.000 2.171 5 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 5 F C 2.096 177.843 175.800 -0.087 0.000 1.090 5 F CA 1.116 59.101 58.000 -0.025 0.000 1.293 5 F CB -0.669 38.371 39.000 0.065 0.000 1.013 5 F HN -0.004 nan 8.300 nan 0.000 0.486 6 A N 0.545 123.287 122.820 -0.131 0.000 1.902 6 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 6 A C 2.323 179.753 177.584 -0.256 0.000 1.181 6 A CA 1.529 53.375 52.037 -0.318 0.000 0.623 6 A CB -0.574 18.217 19.000 -0.349 0.000 0.818 6 A HN 0.280 nan 8.150 nan 0.000 0.443 7 K N -0.667 119.624 120.400 -0.181 0.000 2.097 7 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 7 K C 2.033 178.717 176.600 0.140 0.000 1.049 7 K CA 1.469 57.728 56.287 -0.046 0.000 0.933 7 K CB -0.434 32.120 32.500 0.090 0.000 0.717 7 K HN 0.588 nan 8.250 nan 0.000 0.442 8 M N 0.250 119.911 119.600 0.102 0.000 2.086 8 M HA -0.133 4.346 4.480 -0.002 0.000 0.261 8 M C 2.283 178.679 176.300 0.160 0.000 1.067 8 M CA 1.482 56.892 55.300 0.184 0.000 1.116 8 M CB -0.374 32.231 32.600 0.008 0.000 1.348 8 M HN 0.037 nan 8.290 nan 0.000 0.407 9 I N 0.467 120.999 120.570 -0.063 0.000 2.179 9 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 9 I C 1.959 178.048 176.117 -0.047 0.000 1.088 9 I CA 1.152 62.388 61.300 -0.108 0.000 1.357 9 I CB -0.641 37.173 38.000 -0.310 0.000 1.051 9 I HN 0.339 nan 8.210 nan 0.000 0.409 10 N N 1.052 119.688 118.700 -0.107 0.000 2.244 10 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 10 N C 1.850 177.292 175.510 -0.113 0.000 1.016 10 N CA 1.429 54.400 53.050 -0.132 0.000 0.866 10 N CB -0.612 37.745 38.487 -0.217 0.000 0.980 10 N HN 0.420 nan 8.380 nan 0.000 0.430 11 G N 0.266 109.023 108.800 -0.072 0.000 2.448 11 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 11 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 11 G C 1.804 176.602 174.900 -0.170 0.000 1.135 11 G CA 0.675 45.568 45.100 -0.345 0.000 0.784 11 G HN 0.249 nan 8.290 nan 0.000 0.543 12 K N -0.646 119.836 120.400 0.138 0.000 2.202 12 K HA 0.264 4.583 4.320 -0.002 0.000 0.201 12 K C 1.905 178.602 176.600 0.162 0.000 1.051 12 K CA 0.460 56.846 56.287 0.165 0.000 0.977 12 K CB -0.071 32.543 32.500 0.190 0.000 0.792 12 K HN 0.206 nan 8.250 nan 0.000 0.469 13 L N -0.965 120.332 121.223 0.122 0.000 2.609 13 L HA 0.409 4.748 4.340 -0.002 0.000 0.230 13 L C 0.721 177.610 176.870 0.033 0.000 1.087 13 L CA 0.593 55.503 54.840 0.117 0.000 0.874 13 L CB 0.810 42.931 42.059 0.102 0.000 1.114 13 L HN 0.324 nan 8.230 nan 0.000 0.488 17 F N 0.224 120.184 119.950 0.016 0.000 2.871 17 F HA -0.275 4.251 4.527 -0.001 0.000 0.326 17 F C 1.822 177.613 175.800 -0.015 0.000 0.675 17 F CA 1.228 59.291 58.000 0.105 0.000 1.188 17 F CB -2.192 36.950 39.000 0.237 0.000 1.567 17 F HN 0.504 nan 8.300 nan 0.000 0.325 18 S N -0.242 115.464 115.700 0.010 0.000 2.399 18 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 18 S C 2.097 176.670 174.600 -0.045 0.000 1.022 18 S CA 1.057 59.248 58.200 -0.015 0.000 0.983 18 S CB -0.281 62.919 63.200 -0.001 0.000 0.803 18 S HN 0.449 nan 8.310 nan 0.000 0.480 19 V N 0.781 120.541 119.914 -0.255 0.000 2.469 19 V HA -0.186 3.933 4.120 -0.002 0.000 0.251 19 V C 1.454 177.403 176.094 -0.243 0.000 1.064 19 V CA 1.679 63.778 62.300 -0.334 0.000 1.066 19 V CB -0.572 30.839 31.823 -0.686 0.000 0.667 19 V HN 0.754 nan 8.190 nan 0.000 0.461 20 W N -0.137 121.212 121.300 0.081 0.000 2.525 20 W HA -0.046 4.612 4.660 -0.002 0.000 0.259 20 W C 2.104 178.592 176.519 -0.051 0.000 1.253 20 W CA 0.495 57.872 57.345 0.053 0.000 1.262 20 W CB -0.559 28.944 29.460 0.070 0.000 1.122 20 W HN 0.271 nan 8.180 nan 0.000 0.607 21 N N -0.481 118.177 118.700 -0.070 0.000 2.515 21 N HA -0.089 4.650 4.740 -0.002 0.000 0.185 21 N C 0.165 175.305 175.510 -0.617 0.000 1.109 21 N CA 0.942 53.755 53.050 -0.396 0.000 0.903 21 N CB -0.284 37.700 38.487 -0.839 0.000 0.969 21 N HN 0.317 nan 8.380 nan 0.000 0.450 22 Y N -0.361 119.895 120.300 -0.073 0.000 2.584 22 Y HA 0.301 4.850 4.550 -0.001 0.000 0.254 22 Y C 1.654 177.591 175.900 0.061 0.000 1.177 22 Y CA -0.515 57.525 58.100 -0.100 0.000 1.216 22 Y CB 0.340 38.611 38.460 -0.314 0.000 1.172 22 Y HN -0.102 nan 8.280 nan 0.000 0.529 23 I N -0.594 120.096 120.570 0.201 0.000 2.286 23 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 23 I C 0.800 177.109 176.117 0.320 0.000 1.115 23 I CA 1.317 62.806 61.300 0.315 0.000 1.392 23 I CB -0.480 37.734 38.000 0.356 0.000 1.065 23 I HN 0.111 nan 8.210 nan 0.000 0.418 24 S N -0.562 115.221 115.700 0.139 0.000 2.536 24 S HA 0.398 4.867 4.470 -0.002 0.000 0.246 24 S C -1.452 173.136 174.600 -0.020 0.000 1.077 24 S CA -0.443 57.833 58.200 0.126 0.000 1.091 24 S CB 0.254 63.573 63.200 0.199 0.000 1.148 24 S HN 0.164 nan 8.310 nan 0.000 0.447 25 Y N 3.921 124.182 120.300 -0.065 0.000 2.441 25 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 25 Y C 0.305 176.164 175.900 -0.068 0.000 1.061 25 Y CA 0.655 58.678 58.100 -0.128 0.000 1.032 25 Y CB 1.245 39.592 38.460 -0.189 0.000 1.266 25 Y HN 1.203 nan 8.280 nan 0.000 0.441 26 G N 2.443 110.961 108.800 -0.470 0.000 2.601 26 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.261 26 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.261 26 G C 0.580 175.376 174.900 -0.174 0.000 1.289 26 G CA -0.021 44.845 45.100 -0.390 0.000 0.920 26 G HN 1.056 nan 8.290 nan 0.000 0.571 27 c N -1.159 117.364 118.600 -0.127 0.000 2.673 27 c HA 0.440 5.009 4.570 -0.002 0.000 0.264 27 c C 1.794 175.623 174.090 -0.435 0.000 1.304 27 c CA 1.270 57.459 56.329 -0.234 0.000 1.727 27 c CB -1.104 41.262 42.510 -0.240 0.000 1.932 27 c HN 0.498 nan 8.230 nan 0.000 0.563 28 Y N -1.777 118.596 120.300 0.121 0.000 2.441 28 Y HA 0.260 4.809 4.550 -0.001 0.000 0.266 28 Y C 1.360 177.393 175.900 0.222 0.000 1.093 28 Y CA -0.401 57.812 58.100 0.187 0.000 1.246 28 Y CB -0.176 38.438 38.460 0.256 0.000 1.262 28 Y HN 0.063 nan 8.280 nan 0.000 0.518 29 c N 2.118 120.934 118.600 0.359 0.000 2.566 29 c HA 0.547 5.116 4.570 -0.002 0.000 0.393 29 c C 1.437 175.712 174.090 0.307 0.000 1.309 29 c CA 0.511 57.052 56.329 0.354 0.000 1.801 29 c CB -0.799 41.929 42.510 0.362 0.000 2.493 29 c HN 0.908 nan 8.230 nan 0.000 0.575 30 G N 3.526 112.514 108.800 0.314 0.000 2.514 30 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.265 30 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.265 30 G C -0.356 174.719 174.900 0.291 0.000 1.150 30 G CA 0.111 45.422 45.100 0.351 0.000 0.959 30 G HN 0.714 nan 8.290 nan 0.000 0.556 31 W N 3.478 124.867 121.300 0.149 0.000 1.303 31 W HA 0.523 5.182 4.660 -0.002 0.000 0.478 31 W C 1.087 177.645 176.519 0.065 0.000 0.604 31 W CA 0.611 58.026 57.345 0.117 0.000 2.319 31 W CB -0.149 29.389 29.460 0.129 0.000 1.443 31 W HN 0.895 nan 8.180 nan 0.000 0.249 32 G N -0.760 108.114 108.800 0.124 0.000 3.377 32 G HA2 0.555 4.514 3.960 -0.002 0.000 0.182 32 G HA3 0.555 4.514 3.960 -0.002 0.000 0.182 32 G C 0.604 175.442 174.900 -0.103 0.000 1.166 32 G CA -0.043 45.052 45.100 -0.008 0.000 0.771 32 G HN 0.511 nan 8.290 nan 0.000 0.701 33 G N -0.939 107.664 108.800 -0.329 0.000 2.147 33 G HA2 0.174 4.133 3.960 -0.002 0.000 0.128 33 G HA3 0.174 4.133 3.960 -0.002 0.000 0.128 33 G C -0.041 174.725 174.900 -0.223 0.000 1.026 33 G CA 0.771 45.727 45.100 -0.240 0.000 0.693 33 G HN 1.242 nan 8.290 nan 0.000 0.499 34 Q N -1.300 118.226 119.800 -0.456 0.000 2.590 34 Q HA 0.697 5.036 4.340 -0.002 0.000 0.295 34 Q C 0.516 176.425 176.000 -0.151 0.000 0.973 34 Q CA -0.241 55.486 55.803 -0.128 0.000 0.768 34 Q CB 1.649 30.358 28.738 -0.049 0.000 1.479 34 Q HN 1.932 nan 8.270 nan 0.000 0.419 35 G N 0.324 109.154 108.800 0.051 0.000 2.584 35 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.229 35 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.229 35 G C -0.840 174.150 174.900 0.151 0.000 1.320 35 G CA -0.281 44.849 45.100 0.050 0.000 0.891 35 G HN 0.823 nan 8.290 nan 0.000 0.573 36 T N 3.297 117.887 114.554 0.060 0.000 2.824 36 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 36 T C -2.401 172.316 174.700 0.027 0.000 0.995 36 T CA -0.592 61.505 62.100 -0.005 0.000 1.009 36 T CB 1.858 70.692 68.868 -0.056 0.000 0.955 36 T HN 0.493 nan 8.240 nan 0.000 0.452 37 P HA 0.122 nan 4.420 nan 0.000 0.265 37 P C 0.708 177.982 177.300 -0.043 0.000 1.193 37 P CA -0.261 62.851 63.100 0.020 0.000 0.765 37 P CB 0.613 32.249 31.700 -0.106 0.000 0.823 38 K N 1.875 122.215 120.400 -0.100 0.000 2.243 38 K HA 0.014 4.333 4.320 -0.002 0.000 0.201 38 K C 0.604 177.184 176.600 -0.033 0.000 1.051 38 K CA 1.323 57.479 56.287 -0.219 0.000 0.970 38 K CB -0.204 31.832 32.500 -0.774 0.000 0.755 38 K HN 0.659 nan 8.250 nan 0.000 0.465 39 D N -2.850 117.588 120.400 0.064 0.000 2.970 39 D HA 0.199 4.838 4.640 -0.002 0.000 0.344 39 D C 0.541 176.937 176.300 0.159 0.000 1.365 39 D CA -0.094 53.999 54.000 0.155 0.000 0.910 39 D CB 0.051 41.020 40.800 0.281 0.000 1.445 39 D HN -0.171 nan 8.370 nan 0.000 0.532 40 A N -0.291 122.626 122.820 0.162 0.000 1.902 40 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 40 A C 1.964 179.669 177.584 0.201 0.000 1.181 40 A CA 2.579 54.708 52.037 0.154 0.000 0.623 40 A CB -1.327 17.752 19.000 0.131 0.000 0.818 40 A HN 0.598 nan 8.150 nan 0.000 0.443 41 T N -0.229 114.461 114.554 0.227 0.000 2.746 41 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 41 T C 1.722 176.605 174.700 0.304 0.000 1.039 41 T CA 1.678 63.924 62.100 0.244 0.000 1.142 41 T CB -0.397 68.502 68.868 0.051 0.000 0.866 41 T HN 0.537 nan 8.240 nan 0.000 0.444 42 D N 0.602 121.202 120.400 0.334 0.000 2.144 42 D HA -0.067 4.572 4.640 -0.002 0.000 0.199 42 D C 2.272 178.753 176.300 0.301 0.000 0.984 42 D CA 0.856 55.064 54.000 0.347 0.000 0.834 42 D CB -0.143 40.808 40.800 0.251 0.000 0.955 42 D HN 0.267 nan 8.370 nan 0.000 0.465 43 R N -0.542 120.091 120.500 0.220 0.000 2.092 43 R HA -0.069 4.270 4.340 -0.002 0.000 0.231 43 R C 2.288 178.722 176.300 0.223 0.000 1.119 43 R CA 1.370 57.582 56.100 0.186 0.000 0.970 43 R CB -0.465 29.905 30.300 0.117 0.000 0.864 43 R HN 0.211 nan 8.270 nan 0.000 0.440 44 c N -0.282 118.461 118.600 0.238 0.000 2.401 44 c HA -0.167 4.402 4.570 -0.002 0.000 0.276 44 c C 2.861 177.079 174.090 0.215 0.000 1.233 44 c CA 0.608 57.054 56.329 0.195 0.000 1.753 44 c CB -1.080 41.599 42.510 0.281 0.000 2.029 44 c HN 0.686 nan 8.230 nan 0.000 0.478 45 c N -0.227 118.593 118.600 0.366 0.000 2.446 45 c HA -0.091 4.478 4.570 -0.002 0.000 0.277 45 c C 2.433 176.679 174.090 0.261 0.000 1.275 45 c CA 0.856 57.406 56.329 0.368 0.000 1.727 45 c CB -1.613 41.172 42.510 0.460 0.000 2.010 45 c HN 0.669 nan 8.230 nan 0.000 0.486 46 F N 1.844 121.815 119.950 0.035 0.000 2.095 46 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 46 F C 2.224 177.934 175.800 -0.150 0.000 1.104 46 F CA 1.806 59.650 58.000 -0.260 0.000 1.232 46 F CB -0.625 38.056 39.000 -0.532 0.000 0.987 46 F HN 0.034 nan 8.300 nan 0.000 0.475 47 V N 0.413 120.253 119.914 -0.124 0.000 2.407 47 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 47 V C 2.596 178.549 176.094 -0.235 0.000 1.055 47 V CA 2.296 64.466 62.300 -0.217 0.000 1.049 47 V CB -1.070 30.724 31.823 -0.049 0.000 0.662 47 V HN 0.543 nan 8.190 nan 0.000 0.455 48 H N 0.091 119.004 119.070 -0.262 0.000 2.353 48 H HA -0.173 4.382 4.556 -0.002 0.000 0.300 48 H C 2.098 177.164 175.328 -0.437 0.000 1.090 48 H CA 1.927 57.747 56.048 -0.380 0.000 1.327 48 H CB 0.093 29.631 29.762 -0.372 0.000 1.383 48 H HN 0.420 nan 8.280 nan 0.000 0.508 49 D N 0.112 120.334 120.400 -0.297 0.000 2.117 49 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 49 D C 2.531 178.651 176.300 -0.299 0.000 0.987 49 D CA 1.105 54.946 54.000 -0.265 0.000 0.829 49 D CB -0.709 40.038 40.800 -0.089 0.000 0.961 49 D HN 0.377 nan 8.370 nan 0.000 0.460 50 c N 0.352 118.692 118.600 -0.432 0.000 2.425 50 c HA -0.125 4.444 4.570 -0.002 0.000 0.277 50 c C 3.038 176.982 174.090 -0.243 0.000 1.280 50 c CA 0.024 56.129 56.329 -0.372 0.000 1.744 50 c CB -1.002 41.210 42.510 -0.498 0.000 1.989 50 c HN 0.488 nan 8.230 nan 0.000 0.491 51 c N -0.220 118.220 118.600 -0.268 0.000 2.432 51 c HA -0.131 4.438 4.570 -0.002 0.000 0.277 51 c C 2.648 176.680 174.090 -0.096 0.000 1.249 51 c CA 1.012 57.221 56.329 -0.199 0.000 1.725 51 c CB -1.497 40.860 42.510 -0.256 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.266 121.354 120.300 -0.352 0.000 2.224 52 Y HA 0.020 4.569 4.550 -0.001 0.000 0.289 52 Y C 2.700 178.488 175.900 -0.186 0.000 1.146 52 Y CA 1.403 59.331 58.100 -0.287 0.000 1.182 52 Y CB -1.425 36.848 38.460 -0.311 0.000 0.983 52 Y HN 0.442 nan 8.280 nan 0.000 0.524 53 G N -0.599 108.195 108.800 -0.009 0.000 2.509 53 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 53 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 53 G C 1.739 176.607 174.900 -0.053 0.000 1.124 53 G CA 0.233 45.310 45.100 -0.039 0.000 0.776 53 G HN 0.318 nan 8.290 nan 0.000 0.547 54 R N -0.423 120.039 120.500 -0.064 0.000 2.300 54 R HA 0.157 4.496 4.340 -0.002 0.000 0.199 54 R C -0.003 176.259 176.300 -0.063 0.000 0.920 54 R CA -0.204 55.858 56.100 -0.063 0.000 1.046 54 R CB 0.506 30.763 30.300 -0.072 0.000 0.984 54 R HN 0.189 nan 8.270 nan 0.000 0.493 55 V N 2.796 122.668 119.914 -0.071 0.000 2.470 55 V HA 0.120 4.239 4.120 -0.002 0.000 0.276 55 V C 0.579 176.628 176.094 -0.074 0.000 1.040 55 V CA 0.170 62.420 62.300 -0.084 0.000 1.008 55 V CB 0.792 32.539 31.823 -0.127 0.000 0.990 55 V HN 0.144 nan 8.190 nan 0.000 0.477 69 K N 0.753 121.065 120.400 -0.148 0.000 2.155 69 K HA 0.187 4.506 4.320 -0.002 0.000 0.203 69 K C 1.439 178.043 176.600 0.008 0.000 1.052 69 K CA 1.362 57.648 56.287 -0.001 0.000 0.948 69 K CB -0.294 32.225 32.500 0.031 0.000 0.728 69 K HN 0.246 nan 8.250 nan 0.000 0.448 70 L N -0.262 120.943 121.223 -0.030 0.000 2.609 70 L HA 0.409 4.748 4.340 -0.002 0.000 0.230 70 L C 0.509 177.353 176.870 -0.043 0.000 1.087 70 L CA -0.171 54.654 54.840 -0.024 0.000 0.874 70 L CB -0.008 42.038 42.059 -0.022 0.000 1.114 70 L HN 0.040 nan 8.230 nan 0.000 0.488 71 A N 1.485 124.272 122.820 -0.055 0.000 2.520 71 A HA 0.363 4.682 4.320 -0.002 0.000 0.245 71 A C -0.112 177.424 177.584 -0.080 0.000 1.072 71 A CA 0.245 52.256 52.037 -0.044 0.000 0.761 71 A CB -0.239 18.747 19.000 -0.023 0.000 1.004 71 A HN 0.229 nan 8.150 nan 0.000 0.499 72 I N 3.814 124.336 120.570 -0.081 0.000 2.354 72 I HA 0.329 4.498 4.170 -0.002 0.000 0.286 72 I C -0.464 175.612 176.117 -0.069 0.000 1.007 72 I CA -0.546 60.658 61.300 -0.161 0.000 1.167 72 I CB 0.709 38.645 38.000 -0.107 0.000 1.320 72 I HN 0.786 nan 8.210 nan 0.000 0.458 73 Y N 3.691 124.034 120.300 0.072 0.000 2.565 73 Y HA 0.667 5.216 4.550 -0.002 0.000 0.325 73 Y C 0.290 176.272 175.900 0.136 0.000 1.221 73 Y CA -1.860 56.285 58.100 0.075 0.000 1.316 73 Y CB 0.459 38.949 38.460 0.050 0.000 1.404 73 Y HN 0.371 nan 8.280 nan 0.000 0.527 74 S N 1.170 117.115 115.700 0.407 0.000 2.480 74 S HA 0.662 5.131 4.470 -0.002 0.000 0.286 74 S C -1.358 173.474 174.600 0.386 0.000 1.180 74 S CA -0.325 58.047 58.200 0.286 0.000 1.075 74 S CB -0.480 62.800 63.200 0.133 0.000 0.996 74 S HN 0.818 nan 8.310 nan 0.000 0.487 75 Y N 1.194 121.607 120.300 0.189 0.000 2.713 75 Y HA 0.756 5.306 4.550 -0.001 0.000 0.335 75 Y C -0.958 174.991 175.900 0.083 0.000 1.222 75 Y CA -0.720 57.448 58.100 0.114 0.000 1.061 75 Y CB 0.656 39.215 38.460 0.166 0.000 1.314 75 Y HN 0.742 nan 8.280 nan 0.000 0.453 76 S N 0.436 115.966 115.700 -0.283 0.000 2.611 76 S HA 0.707 5.176 4.470 -0.002 0.000 0.268 76 S C -2.045 172.521 174.600 -0.057 0.000 1.156 76 S CA -0.923 57.090 58.200 -0.311 0.000 0.817 76 S CB 1.315 64.421 63.200 -0.157 0.000 1.122 76 S HN 0.643 nan 8.310 nan 0.000 0.466 77 F N 1.389 121.329 119.950 -0.016 0.000 2.408 77 F HA 0.567 5.093 4.527 -0.002 0.000 0.344 77 F C 0.633 176.430 175.800 -0.004 0.000 1.112 77 F CA -0.219 57.800 58.000 0.032 0.000 1.096 77 F CB 1.699 40.720 39.000 0.035 0.000 1.129 77 F HN 0.465 nan 8.300 nan 0.000 0.486 78 K N 3.894 124.389 120.400 0.158 0.000 2.507 78 K HA 0.277 4.596 4.320 -0.002 0.000 0.253 78 K C -0.498 176.156 176.600 0.091 0.000 0.969 78 K CA -0.852 55.488 56.287 0.089 0.000 0.908 78 K CB 1.421 33.943 32.500 0.037 0.000 1.127 78 K HN 0.532 nan 8.250 nan 0.000 0.437 79 K N 1.256 121.705 120.400 0.081 0.000 3.148 79 K HA -0.280 4.039 4.320 -0.002 0.000 0.267 79 K C 0.613 177.260 176.600 0.079 0.000 0.996 79 K CA 0.647 56.969 56.287 0.059 0.000 0.737 79 K CB -1.540 30.981 32.500 0.035 0.000 1.308 79 K HN 1.213 nan 8.250 nan 0.000 0.470 80 G N -0.475 108.409 108.800 0.141 0.000 2.199 80 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.254 80 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.254 80 G C -0.109 174.947 174.900 0.261 0.000 0.982 80 G CA 0.394 45.602 45.100 0.180 0.000 0.632 80 G HN 0.503 nan 8.290 nan 0.000 0.529 81 N N 0.231 119.034 118.700 0.173 0.000 2.400 81 N HA 0.603 5.342 4.740 -0.002 0.000 0.288 81 N C 0.258 175.706 175.510 -0.104 0.000 1.024 81 N CA -0.727 52.343 53.050 0.034 0.000 0.894 81 N CB 0.641 39.126 38.487 -0.004 0.000 1.173 81 N HN 0.253 nan 8.380 nan 0.000 0.487 82 I N 2.561 122.953 120.570 -0.296 0.000 2.533 82 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 82 I C -0.394 175.600 176.117 -0.204 0.000 1.109 82 I CA -0.296 60.724 61.300 -0.466 0.000 1.412 82 I CB 0.588 38.300 38.000 -0.479 0.000 1.396 82 I HN 0.159 nan 8.210 nan 0.000 0.543 83 V N 6.412 126.250 119.914 -0.128 0.000 2.483 83 V HA 0.214 4.333 4.120 -0.002 0.000 0.297 83 V C -0.200 175.886 176.094 -0.014 0.000 1.027 83 V CA -0.719 61.543 62.300 -0.063 0.000 0.855 83 V CB 1.584 33.383 31.823 -0.041 0.000 0.995 83 V HN 0.814 nan 8.190 nan 0.000 0.424 84 c N 4.724 123.301 118.600 -0.038 0.000 2.632 84 c HA 0.563 5.132 4.570 -0.002 0.000 0.415 84 c C 1.514 175.603 174.090 -0.002 0.000 1.332 84 c CA 0.232 56.547 56.329 -0.024 0.000 1.874 84 c CB -0.096 42.346 42.510 -0.113 0.000 2.596 84 c HN 1.084 nan 8.230 nan 0.000 0.590 85 G N 3.263 112.087 108.800 0.041 0.000 2.546 85 G HA2 0.312 4.271 3.960 -0.002 0.000 0.239 85 G HA3 0.312 4.271 3.960 -0.002 0.000 0.239 85 G C -0.135 174.775 174.900 0.016 0.000 1.476 85 G CA -0.468 44.648 45.100 0.027 0.000 1.064 85 G HN 0.758 nan 8.290 nan 0.000 0.561 89 N N 0.256 118.961 118.700 0.009 0.000 2.399 89 N HA 0.524 5.263 4.740 -0.002 0.000 0.295 89 N C 1.122 176.628 175.510 -0.007 0.000 1.048 89 N CA 0.497 53.546 53.050 -0.002 0.000 0.886 89 N CB 1.702 40.189 38.487 -0.000 0.000 1.185 89 N HN 0.825 nan 8.380 nan 0.000 0.487 90 G N 1.245 110.036 108.800 -0.016 0.000 2.651 90 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.315 90 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.315 90 G C 1.505 176.387 174.900 -0.030 0.000 1.258 90 G CA 1.035 46.121 45.100 -0.023 0.000 1.002 90 G HN 0.855 nan 8.290 nan 0.000 0.551 91 c N 0.694 119.275 118.600 -0.032 0.000 2.411 91 c HA 0.170 4.739 4.570 -0.002 0.000 0.279 91 c C 2.953 177.020 174.090 -0.038 0.000 1.288 91 c CA 1.781 58.084 56.329 -0.043 0.000 1.764 91 c CB -1.762 40.720 42.510 -0.047 0.000 1.974 91 c HN 0.577 nan 8.230 nan 0.000 0.498 92 L N 0.596 121.814 121.223 -0.009 0.000 2.083 92 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 92 L C 3.263 180.119 176.870 -0.023 0.000 1.083 92 L CA 1.822 56.682 54.840 0.033 0.000 0.752 92 L CB -0.633 41.473 42.059 0.078 0.000 0.899 92 L HN 0.366 nan 8.230 nan 0.000 0.433 93 R N 0.055 120.528 120.500 -0.045 0.000 2.080 93 R HA -0.175 4.164 4.340 -0.002 0.000 0.236 93 R C 1.948 178.170 176.300 -0.129 0.000 1.137 93 R CA 1.780 57.829 56.100 -0.084 0.000 0.943 93 R CB -0.495 29.768 30.300 -0.062 0.000 0.846 93 R HN 0.337 nan 8.270 nan 0.000 0.431 94 D N 0.600 120.938 120.400 -0.103 0.000 2.123 94 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 94 D C 1.932 178.148 176.300 -0.139 0.000 0.992 94 D CA 1.184 55.117 54.000 -0.112 0.000 0.833 94 D CB -0.210 40.537 40.800 -0.089 0.000 0.954 94 D HN 0.229 nan 8.370 nan 0.000 0.455 95 I N 0.246 120.733 120.570 -0.138 0.000 2.252 95 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 95 I C 2.691 178.637 176.117 -0.285 0.000 1.102 95 I CA 0.565 61.784 61.300 -0.135 0.000 1.385 95 I CB -0.208 37.752 38.000 -0.067 0.000 1.064 95 I HN 0.119 nan 8.210 nan 0.000 0.414 96 c N 1.105 119.351 118.600 -0.590 0.000 2.413 96 c HA -0.204 4.365 4.570 -0.002 0.000 0.276 96 c C 2.862 176.635 174.090 -0.529 0.000 1.248 96 c CA 1.738 57.418 56.329 -1.081 0.000 1.742 96 c CB -0.768 41.149 42.510 -0.988 0.000 2.017 96 c HN 0.527 nan 8.230 nan 0.000 0.481 97 E N -0.056 119.949 120.200 -0.326 0.000 2.110 97 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 97 E C 2.124 178.600 176.600 -0.206 0.000 0.988 97 E CA 2.045 58.309 56.400 -0.227 0.000 0.804 97 E CB -0.682 28.919 29.700 -0.165 0.000 0.745 97 E HN 0.737 nan 8.360 nan 0.000 0.458 98 c N 1.004 119.490 118.600 -0.190 0.000 2.413 98 c HA -0.142 4.427 4.570 -0.002 0.000 0.276 98 c C 2.178 176.152 174.090 -0.193 0.000 1.236 98 c CA 1.088 57.309 56.329 -0.181 0.000 1.735 98 c CB -1.007 41.403 42.510 -0.166 0.000 2.031 98 c HN 0.513 nan 8.230 nan 0.000 0.474 99 D N -0.097 120.146 120.400 -0.261 0.000 2.117 99 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 99 D C 2.309 178.453 176.300 -0.259 0.000 0.982 99 D CA 0.878 54.605 54.000 -0.454 0.000 0.828 99 D CB -0.537 40.082 40.800 -0.303 0.000 0.967 99 D HN 0.488 nan 8.370 nan 0.000 0.464 100 R N 0.734 121.090 120.500 -0.240 0.000 2.073 100 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 100 R C 2.074 178.268 176.300 -0.176 0.000 1.134 100 R CA 1.131 57.111 56.100 -0.200 0.000 0.952 100 R CB -0.355 29.821 30.300 -0.207 0.000 0.850 100 R HN 0.017 nan 8.270 nan 0.000 0.433 101 V N 1.182 120.990 119.914 -0.176 0.000 2.343 101 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 101 V C 2.523 178.495 176.094 -0.204 0.000 1.051 101 V CA 1.961 64.168 62.300 -0.156 0.000 1.036 101 V CB -0.730 31.013 31.823 -0.134 0.000 0.654 101 V HN 0.576 nan 8.190 nan 0.000 0.451 102 A N -0.132 122.523 122.820 -0.275 0.000 1.898 102 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 102 A C 2.424 179.576 177.584 -0.719 0.000 1.181 102 A CA 1.935 53.672 52.037 -0.501 0.000 0.620 102 A CB -0.757 17.874 19.000 -0.615 0.000 0.819 102 A HN 0.559 nan 8.150 nan 0.000 0.442 103 A N 0.333 122.942 122.820 -0.351 0.000 1.902 103 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 103 A C 1.895 179.389 177.584 -0.150 0.000 1.181 103 A CA 1.807 53.680 52.037 -0.273 0.000 0.623 103 A CB -0.615 18.351 19.000 -0.058 0.000 0.818 103 A HN 0.533 nan 8.150 nan 0.000 0.443 104 N N -0.498 118.127 118.700 -0.123 0.000 2.244 104 N HA -0.134 4.605 4.740 -0.002 0.000 0.183 104 N C 1.716 177.240 175.510 0.023 0.000 1.016 104 N CA 1.336 54.366 53.050 -0.034 0.000 0.866 104 N CB -0.960 37.491 38.487 -0.060 0.000 0.980 104 N HN 0.580 nan 8.380 nan 0.000 0.430 105 c N 0.351 118.906 118.600 -0.074 0.000 2.446 105 c HA -0.028 4.541 4.570 -0.002 0.000 0.277 105 c C 2.421 176.591 174.090 0.134 0.000 1.275 105 c CA 0.256 56.581 56.329 -0.007 0.000 1.727 105 c CB -1.445 41.015 42.510 -0.084 0.000 2.010 105 c HN 0.243 nan 8.230 nan 0.000 0.486 106 F N 0.515 120.455 119.950 -0.017 0.000 2.134 106 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 106 F C 2.528 178.349 175.800 0.035 0.000 1.097 106 F CA 1.787 59.759 58.000 -0.047 0.000 1.264 106 F CB -1.704 37.120 39.000 -0.293 0.000 1.001 106 F HN 0.482 nan 8.300 nan 0.000 0.479 107 H N 0.595 119.760 119.070 0.159 0.000 2.326 107 H HA -0.172 4.383 4.556 -0.001 0.000 0.301 107 H C 2.205 177.588 175.328 0.091 0.000 1.081 107 H CA 1.911 58.022 56.048 0.105 0.000 1.334 107 H CB -0.288 29.515 29.762 0.069 0.000 1.385 107 H HN 0.380 nan 8.280 nan 0.000 0.504 108 Q N 0.141 120.046 119.800 0.175 0.000 2.181 108 Q HA -0.109 4.230 4.340 -0.002 0.000 0.205 108 Q C 0.809 176.838 176.000 0.048 0.000 0.980 108 Q CA 1.477 57.344 55.803 0.107 0.000 0.862 108 Q CB 0.146 28.957 28.738 0.121 0.000 0.905 108 Q HN 0.437 nan 8.270 nan 0.000 0.429 109 N N 0.355 119.109 118.700 0.089 0.000 2.238 109 N HA 0.008 4.747 4.740 -0.002 0.000 0.222 109 N C 0.712 176.281 175.510 0.099 0.000 1.133 109 N CA 0.258 53.368 53.050 0.101 0.000 0.854 109 N CB 0.429 39.006 38.487 0.149 0.000 1.041 109 N HN 0.398 nan 8.380 nan 0.000 0.510 110 K N 0.733 121.158 120.400 0.041 0.000 2.113 110 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 110 K C 0.702 177.327 176.600 0.042 0.000 1.047 110 K CA 1.397 57.703 56.287 0.031 0.000 0.928 110 K CB -0.315 32.141 32.500 -0.072 0.000 0.716 110 K HN 0.044 nan 8.250 nan 0.000 0.446 111 N N 0.720 119.432 118.700 0.020 0.000 2.434 111 N HA -0.022 4.717 4.740 -0.002 0.000 0.196 111 N C 0.241 175.790 175.510 0.065 0.000 1.183 111 N CA 0.874 53.943 53.050 0.032 0.000 0.849 111 N CB 0.561 39.052 38.487 0.006 0.000 0.992 111 N HN 0.476 nan 8.380 nan 0.000 0.460 112 T N -4.078 110.537 114.554 0.101 0.000 3.040 112 T HA 0.052 4.401 4.350 -0.002 0.000 0.266 112 T C 0.173 174.969 174.700 0.160 0.000 1.005 112 T CA -0.544 61.623 62.100 0.111 0.000 0.906 112 T CB -0.476 68.456 68.868 0.107 0.000 1.082 112 T HN 0.113 nan 8.240 nan 0.000 0.531 113 Y N 3.483 123.804 120.300 0.035 0.000 2.721 113 Y HA 0.307 4.857 4.550 -0.001 0.000 0.329 113 Y C 0.137 176.096 175.900 0.098 0.000 1.211 113 Y CA -0.379 57.741 58.100 0.033 0.000 1.512 113 Y CB 0.249 38.648 38.460 -0.102 0.000 1.249 113 Y HN 0.152 nan 8.280 nan 0.000 0.549 114 N N 5.949 124.631 118.700 -0.030 0.000 2.511 114 N HA 0.135 4.874 4.740 -0.002 0.000 0.249 114 N C 0.192 175.598 175.510 -0.174 0.000 0.971 114 N CA -0.332 52.637 53.050 -0.134 0.000 0.938 114 N CB 0.917 39.145 38.487 -0.432 0.000 1.131 114 N HN 0.741 nan 8.380 nan 0.000 0.505 115 K N 1.582 121.988 120.400 0.011 0.000 2.281 115 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 115 K C 0.681 177.244 176.600 -0.062 0.000 1.046 115 K CA 0.865 57.195 56.287 0.071 0.000 0.938 115 K CB 0.210 32.782 32.500 0.121 0.000 0.737 115 K HN 0.486 nan 8.250 nan 0.000 0.458 116 N N 0.072 118.663 118.700 -0.181 0.000 2.550 116 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 116 N C 0.544 175.954 175.510 -0.167 0.000 1.110 116 N CA 0.904 53.842 53.050 -0.187 0.000 0.912 116 N CB 0.125 38.459 38.487 -0.255 0.000 0.968 116 N HN 0.253 nan 8.380 nan 0.000 0.448 117 Y N 0.953 121.025 120.300 -0.380 0.000 2.457 117 Y HA 0.263 4.811 4.550 -0.003 0.000 0.263 117 Y C 0.539 176.056 175.900 -0.639 0.000 1.164 117 Y CA -0.601 57.121 58.100 -0.630 0.000 1.274 117 Y CB -0.017 37.757 38.460 -1.142 0.000 1.097 117 Y HN -0.177 nan 8.280 nan 0.000 0.523 118 K N 0.136 120.392 120.400 -0.240 0.000 2.270 118 K HA 0.171 4.490 4.320 -0.002 0.000 0.276 118 K C -0.444 176.078 176.600 -0.130 0.000 1.023 118 K CA -0.459 55.656 56.287 -0.287 0.000 0.955 118 K CB 0.321 32.637 32.500 -0.307 0.000 0.975 118 K HN -0.012 nan 8.250 nan 0.000 0.471 119 F N 0.091 120.059 119.950 0.029 0.000 3.027 119 F HA -0.252 4.274 4.527 -0.003 0.000 0.276 119 F C -0.124 175.673 175.800 -0.004 0.000 0.967 119 F CA 0.096 58.106 58.000 0.017 0.000 0.929 119 F CB -1.937 37.068 39.000 0.009 0.000 0.873 119 F HN 0.420 nan 8.300 nan 0.000 0.787 120 L N 0.288 121.564 121.223 0.088 0.000 2.417 120 L HA 0.343 4.682 4.340 -0.002 0.000 0.268 120 L C 1.103 178.005 176.870 0.052 0.000 1.158 120 L CA -0.161 54.702 54.840 0.039 0.000 0.819 120 L CB 0.994 43.025 42.059 -0.047 0.000 1.112 120 L HN 0.407 nan 8.230 nan 0.000 0.458 121 S N 0.800 116.521 115.700 0.035 0.000 2.617 121 S HA 0.300 4.769 4.470 -0.002 0.000 0.269 121 S C 0.288 174.894 174.600 0.011 0.000 1.292 121 S CA -0.793 57.426 58.200 0.031 0.000 1.010 121 S CB 1.423 64.636 63.200 0.022 0.000 0.944 121 S HN 0.706 nan 8.310 nan 0.000 0.536 125 R N 0.754 121.239 120.500 -0.025 0.000 2.297 125 R HA 0.381 4.720 4.340 -0.002 0.000 0.197 125 R C 0.075 176.337 176.300 -0.062 0.000 0.943 125 R CA 0.635 56.711 56.100 -0.040 0.000 1.038 125 R CB -0.360 29.910 30.300 -0.050 0.000 0.957 125 R HN 0.550 nan 8.270 nan 0.000 0.484 126 c N 0.718 119.283 118.600 -0.060 0.000 2.624 126 c HA 0.387 4.956 4.570 -0.002 0.000 0.263 126 c C 0.965 175.028 174.090 -0.044 0.000 1.587 126 c CA -0.663 55.623 56.329 -0.072 0.000 1.718 126 c CB -0.651 41.790 42.510 -0.115 0.000 3.050 126 c HN 0.231 nan 8.230 nan 0.000 0.517 127 R N 0.576 121.060 120.500 -0.028 0.000 2.721 127 R HA 0.157 4.496 4.340 -0.002 0.000 0.296 127 R C -0.096 176.200 176.300 -0.008 0.000 1.174 127 R CA 0.030 56.122 56.100 -0.014 0.000 1.129 127 R CB 0.060 30.355 30.300 -0.009 0.000 1.316 127 R HN 0.589 nan 8.270 nan 0.000 0.571 128 Q N -0.113 119.682 119.800 -0.009 0.000 2.193 128 Q HA 0.210 4.550 4.340 -0.002 0.000 0.246 128 Q C -0.124 175.880 176.000 0.008 0.000 0.959 128 Q CA -0.261 55.539 55.803 -0.004 0.000 0.904 128 Q CB 0.919 29.650 28.738 -0.012 0.000 1.238 128 Q HN -0.071 nan 8.270 nan 0.000 0.469 129 T N 1.872 116.430 114.554 0.007 0.000 2.792 129 T HA 0.052 4.401 4.350 -0.002 0.000 0.286 129 T C -0.112 174.604 174.700 0.026 0.000 0.970 129 T CA 0.031 62.141 62.100 0.017 0.000 1.187 129 T CB -0.138 68.737 68.868 0.010 0.000 0.915 129 T HN 0.466 nan 8.240 nan 0.000 0.529 130 S N 3.568 119.301 115.700 0.055 0.000 2.563 130 S HA -0.001 4.468 4.470 -0.002 0.000 0.294 130 S C 0.615 175.257 174.600 0.071 0.000 1.279 130 S CA -0.349 57.913 58.200 0.104 0.000 1.069 130 S CB 0.329 63.623 63.200 0.156 0.000 0.828 130 S HN 0.774 nan 8.310 nan 0.000 0.497 131 E N 1.777 121.978 120.200 0.002 0.000 2.383 131 E HA 0.036 4.385 4.350 -0.002 0.000 0.264 131 E C 0.109 176.783 176.600 0.125 0.000 1.050 131 E CA -0.338 56.008 56.400 -0.089 0.000 0.896 131 E CB 0.497 29.907 29.700 -0.483 0.000 0.982 131 E HN 0.619 nan 8.360 nan 0.000 0.424 132 Q N 3.416 123.295 119.800 0.133 0.000 2.259 132 Q HA 0.197 4.536 4.340 -0.002 0.000 0.249 132 Q C -0.842 175.313 176.000 0.259 0.000 0.914 132 Q CA -0.924 54.985 55.803 0.177 0.000 0.904 132 Q CB 0.915 29.705 28.738 0.087 0.000 1.213 132 Q HN 0.683 nan 8.270 nan 0.000 0.428 133 c N 0.000 118.694 118.600 0.156 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.342 56.329 0.021 0.000 1.963 133 c CB 0.000 42.435 42.510 -0.125 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568