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 1lky_1_C DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDRLYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.682 174.600 0.137 0.000 0.000 15 S CA 0.000 58.270 58.200 0.117 0.000 0.000 15 S CB 0.000 63.247 63.200 0.078 0.000 0.000 16 I N 2.786 123.474 120.570 0.197 0.000 2.436 16 I HA 0.346 4.518 4.170 0.002 0.000 0.289 16 I C 0.766 177.047 176.117 0.273 0.000 1.083 16 I CA 0.244 61.691 61.300 0.246 0.000 1.372 16 I CB 0.090 38.250 38.000 0.268 0.000 1.408 16 I HN 0.512 nan 8.210 nan 0.000 0.516 17 R N 6.454 127.111 120.500 0.261 0.000 2.480 17 R HA 0.575 4.916 4.340 0.002 0.000 0.306 17 R C -0.573 175.796 176.300 0.116 0.000 0.958 17 R CA -0.933 55.273 56.100 0.177 0.000 0.861 17 R CB 2.185 32.552 30.300 0.112 0.000 1.171 17 R HN 0.466 nan 8.270 nan 0.000 0.445 18 L N 3.588 124.789 121.223 -0.037 0.000 2.464 18 L HA 0.291 4.633 4.340 0.002 0.000 0.264 18 L C -1.896 174.707 176.870 -0.446 0.000 1.199 18 L CA -1.911 52.684 54.840 -0.409 0.000 0.818 18 L CB 0.442 42.388 42.059 -0.189 0.000 1.102 18 L HN 0.220 nan 8.230 nan 0.000 0.473 19 P HA 0.011 nan 4.420 nan 0.000 0.267 19 P C 0.063 177.223 177.300 -0.234 0.000 1.205 19 P CA 0.038 62.893 63.100 -0.410 0.000 0.765 19 P CB 1.020 32.464 31.700 -0.427 0.000 0.828 20 A N 4.197 126.968 122.820 -0.080 0.000 1.971 20 A HA -0.274 4.047 4.320 0.002 0.000 0.222 20 A C 1.872 179.445 177.584 -0.018 0.000 1.182 20 A CA 2.118 54.137 52.037 -0.030 0.000 0.649 20 A CB -1.609 17.398 19.000 0.012 0.000 0.818 20 A HN 0.795 nan 8.150 nan 0.000 0.458 21 H N -1.118 117.903 119.070 -0.080 0.000 2.546 21 H HA 0.145 4.702 4.556 0.001 0.000 0.277 21 H C 1.315 176.598 175.328 -0.075 0.000 1.004 21 H CA 1.294 57.303 56.048 -0.066 0.000 1.231 21 H CB -0.362 29.354 29.762 -0.076 0.000 1.382 21 H HN 0.486 nan 8.280 nan 0.000 0.580 22 L N 0.281 121.113 121.223 -0.651 0.000 2.693 22 L HA 0.221 4.562 4.340 0.002 0.000 0.235 22 L C 1.287 178.162 176.870 0.009 0.000 1.127 22 L CA -0.158 54.377 54.840 -0.509 0.000 0.914 22 L CB 0.316 41.895 42.059 -0.800 0.000 1.193 22 L HN -0.033 nan 8.230 nan 0.000 0.502 23 R N 2.779 123.265 120.500 -0.025 0.000 3.688 23 R HA 0.268 4.609 4.340 0.002 0.000 0.194 23 R C -0.936 175.426 176.300 0.104 0.000 1.677 23 R CA 0.118 56.251 56.100 0.054 0.000 1.351 23 R CB -0.463 29.841 30.300 0.006 0.000 1.338 23 R HN 0.239 nan 8.270 nan 0.000 0.731 24 L N -1.996 119.338 121.223 0.186 0.000 2.838 24 L HA 0.403 4.745 4.340 0.002 0.000 0.266 24 L C -1.281 175.638 176.870 0.080 0.000 1.040 24 L CA -1.454 53.490 54.840 0.174 0.000 0.906 24 L CB 1.622 43.825 42.059 0.240 0.000 1.501 24 L HN 0.089 nan 8.230 nan 0.000 0.407 25 Q N 1.262 121.074 119.800 0.022 0.000 2.283 25 Q HA 0.083 4.424 4.340 0.002 0.000 0.301 25 Q C -1.777 173.816 176.000 -0.679 0.000 1.063 25 Q CA -0.928 54.676 55.803 -0.331 0.000 0.952 25 Q CB 0.735 29.222 28.738 -0.417 0.000 1.166 25 Q HN 0.423 nan 8.270 nan 0.000 0.381 26 P HA -0.231 nan 4.420 nan 0.000 0.220 26 P C 0.875 177.667 177.300 -0.848 0.000 1.144 26 P CA 1.283 63.378 63.100 -1.674 0.000 0.800 26 P CB -0.111 30.711 31.700 -1.462 0.000 0.772 27 I N -5.461 114.693 120.570 -0.694 0.000 2.756 27 I HA -0.186 3.985 4.170 0.002 0.000 0.262 27 I C 1.348 177.256 176.117 -0.349 0.000 1.225 27 I CA 1.523 62.517 61.300 -0.511 0.000 1.472 27 I CB -1.096 36.556 38.000 -0.580 0.000 1.094 27 I HN -0.016 nan 8.210 nan 0.000 0.454 28 Y N -0.682 119.565 120.300 -0.089 0.000 2.457 28 Y HA 0.177 4.730 4.550 0.004 0.000 0.263 28 Y C 0.729 176.745 175.900 0.194 0.000 1.164 28 Y CA -1.070 57.054 58.100 0.040 0.000 1.274 28 Y CB -0.027 38.458 38.460 0.042 0.000 1.097 28 Y HN 0.101 nan 8.280 nan 0.000 0.523 29 W N 2.382 123.704 121.300 0.037 0.000 2.181 29 W HA 0.202 4.863 4.660 0.001 0.000 0.335 29 W C 0.811 177.351 176.519 0.035 0.000 1.310 29 W CA -1.052 56.303 57.345 0.016 0.000 1.226 29 W CB 0.449 29.877 29.460 -0.054 0.000 1.155 29 W HN -0.086 nan 8.180 nan 0.000 0.565 30 S N 2.472 118.319 115.700 0.246 0.000 2.730 30 S HA 0.401 4.873 4.470 0.002 0.000 0.284 30 S C 1.230 175.918 174.600 0.147 0.000 1.153 30 S CA -0.704 57.593 58.200 0.160 0.000 0.995 30 S CB 1.540 64.808 63.200 0.113 0.000 1.058 30 S HN 0.576 nan 8.310 nan 0.000 0.552 31 R N 0.123 120.696 120.500 0.121 0.000 2.152 31 R HA -0.137 4.205 4.340 0.002 0.000 0.232 31 R C 1.241 177.607 176.300 0.109 0.000 1.117 31 R CA 1.940 58.113 56.100 0.121 0.000 0.981 31 R CB -0.685 29.675 30.300 0.101 0.000 0.870 31 R HN 0.863 nan 8.270 nan 0.000 0.451 32 D N 0.049 120.500 120.400 0.085 0.000 2.137 32 D HA -0.116 4.526 4.640 0.002 0.000 0.202 32 D C 1.257 177.588 176.300 0.053 0.000 0.970 32 D CA 1.223 55.264 54.000 0.069 0.000 0.837 32 D CB 0.137 40.969 40.800 0.054 0.000 0.981 32 D HN 0.211 nan 8.370 nan 0.000 0.475 33 D N -0.179 120.228 120.400 0.012 0.000 2.117 33 D HA -0.127 4.514 4.640 0.002 0.000 0.197 33 D C 2.263 178.464 176.300 -0.164 0.000 0.987 33 D CA 0.584 54.494 54.000 -0.151 0.000 0.829 33 D CB -0.282 40.302 40.800 -0.360 0.000 0.961 33 D HN 0.150 nan 8.370 nan 0.000 0.460 34 V N 1.774 121.703 119.914 0.025 0.000 2.287 34 V HA -0.266 3.855 4.120 0.002 0.000 0.248 34 V C 2.633 178.879 176.094 0.254 0.000 1.053 34 V CA 1.914 64.336 62.300 0.203 0.000 1.027 34 V CB -0.864 31.121 31.823 0.270 0.000 0.646 34 V HN 0.188 nan 8.190 nan 0.000 0.447 35 A N -0.680 122.246 122.820 0.176 0.000 1.908 35 A HA -0.295 4.027 4.320 0.002 0.000 0.218 35 A C 2.173 179.835 177.584 0.129 0.000 1.181 35 A CA 2.042 54.175 52.037 0.159 0.000 0.627 35 A CB -0.470 18.605 19.000 0.126 0.000 0.818 35 A HN 0.666 nan 8.150 nan 0.000 0.445 36 Q N -2.223 117.643 119.800 0.111 0.000 2.172 36 Q HA -0.184 4.157 4.340 0.002 0.000 0.200 36 Q C 1.874 177.967 176.000 0.155 0.000 0.964 36 Q CA 1.318 57.195 55.803 0.124 0.000 0.855 36 Q CB -0.276 28.558 28.738 0.160 0.000 0.918 36 Q HN 0.898 nan 8.270 nan 0.000 0.444 37 W N 1.660 122.901 121.300 -0.098 0.000 2.338 37 W HA -0.202 4.458 4.660 0.001 0.000 0.304 37 W C 1.592 178.221 176.519 0.184 0.000 1.212 37 W CA 1.184 58.496 57.345 -0.055 0.000 1.264 37 W CB -0.457 28.856 29.460 -0.245 0.000 1.142 37 W HN 0.069 nan 8.180 nan 0.000 0.512 38 L N 0.963 122.140 121.223 -0.077 0.000 1.994 38 L HA -0.273 4.068 4.340 0.002 0.000 0.208 38 L C 2.600 179.372 176.870 -0.162 0.000 1.071 38 L CA 2.209 56.873 54.840 -0.294 0.000 0.745 38 L CB -0.623 41.402 42.059 -0.057 0.000 0.892 38 L HN -0.023 nan 8.230 nan 0.000 0.431 39 K N -1.149 119.247 120.400 -0.007 0.000 2.063 39 K HA -0.273 4.048 4.320 0.002 0.000 0.208 39 K C 1.785 178.404 176.600 0.033 0.000 1.048 39 K CA 2.032 58.332 56.287 0.021 0.000 0.928 39 K CB -0.475 32.063 32.500 0.064 0.000 0.713 39 K HN 0.422 nan 8.250 nan 0.000 0.442 40 W N 1.813 123.063 121.300 -0.083 0.000 2.355 40 W HA -0.177 4.485 4.660 0.004 0.000 0.309 40 W C 2.215 178.701 176.519 -0.055 0.000 1.206 40 W CA 1.927 59.242 57.345 -0.050 0.000 1.284 40 W CB -0.391 29.063 29.460 -0.010 0.000 1.145 40 W HN 0.073 nan 8.180 nan 0.000 0.502 41 A N 0.475 123.096 122.820 -0.332 0.000 1.908 41 A HA -0.260 4.062 4.320 0.002 0.000 0.218 41 A C 1.846 179.253 177.584 -0.295 0.000 1.181 41 A CA 2.051 53.793 52.037 -0.491 0.000 0.627 41 A CB -1.017 17.598 19.000 -0.642 0.000 0.818 41 A HN 0.499 nan 8.150 nan 0.000 0.445 42 E N -0.164 119.894 120.200 -0.236 0.000 2.049 42 E HA -0.227 4.124 4.350 0.002 0.000 0.198 42 E C 1.845 178.354 176.600 -0.152 0.000 1.007 42 E CA 1.498 57.813 56.400 -0.143 0.000 0.809 42 E CB -0.216 29.430 29.700 -0.091 0.000 0.749 42 E HN 0.613 nan 8.360 nan 0.000 0.450 43 N N 0.460 119.041 118.700 -0.199 0.000 2.173 43 N HA -0.141 4.600 4.740 0.002 0.000 0.184 43 N C 1.838 177.154 175.510 -0.323 0.000 1.025 43 N CA 0.848 53.778 53.050 -0.201 0.000 0.852 43 N CB -0.311 38.090 38.487 -0.143 0.000 0.998 43 N HN 0.084 nan 8.380 nan 0.000 0.427 44 E N 0.482 120.329 120.200 -0.587 0.000 2.085 44 E HA -0.078 4.273 4.350 0.002 0.000 0.194 44 E C 0.602 176.707 176.600 -0.823 0.000 0.994 44 E CA 1.315 57.207 56.400 -0.847 0.000 0.801 44 E CB -0.190 28.546 29.700 -1.608 0.000 0.743 44 E HN 0.342 nan 8.360 nan 0.000 0.453 45 F N -0.161 119.540 119.950 -0.414 0.000 2.639 45 F HA 0.341 4.869 4.527 0.001 0.000 0.302 45 F C 0.436 176.126 175.800 -0.183 0.000 1.097 45 F CA 0.125 57.965 58.000 -0.266 0.000 1.294 45 F CB 0.210 39.053 39.000 -0.261 0.000 1.027 45 F HN -0.256 nan 8.300 nan 0.000 0.550 46 S N 1.519 117.177 115.700 -0.071 0.000 3.628 46 S HA -0.185 4.287 4.470 0.002 0.000 0.373 46 S C -0.030 174.558 174.600 -0.019 0.000 0.968 46 S CA 0.052 58.221 58.200 -0.053 0.000 1.215 46 S CB -1.892 61.278 63.200 -0.051 0.000 0.912 46 S HN 0.268 nan 8.310 nan 0.000 0.495 47 L N 0.849 122.060 121.223 -0.021 0.000 2.379 47 L HA 0.450 4.791 4.340 0.002 0.000 0.269 47 L C 1.170 178.034 176.870 -0.010 0.000 1.084 47 L CA -0.892 53.943 54.840 -0.008 0.000 0.802 47 L CB 0.496 42.542 42.059 -0.022 0.000 1.175 47 L HN 0.226 nan 8.230 nan 0.000 0.448 48 R N 1.831 122.335 120.500 0.006 0.000 2.484 48 R HA 0.128 4.470 4.340 0.002 0.000 0.293 48 R C -2.212 174.097 176.300 0.014 0.000 1.023 48 R CA -1.577 54.520 56.100 -0.005 0.000 1.037 48 R CB -0.434 29.856 30.300 -0.017 0.000 0.951 48 R HN 0.310 nan 8.270 nan 0.000 0.418 49 P HA -0.100 nan 4.420 nan 0.000 0.266 49 P C -0.404 176.921 177.300 0.041 0.000 1.180 49 P CA 0.636 63.743 63.100 0.013 0.000 0.765 49 P CB 0.484 32.186 31.700 0.003 0.000 0.806 50 I N 0.798 121.399 120.570 0.052 0.000 2.894 50 I HA 0.308 4.479 4.170 0.002 0.000 0.302 50 I C -0.808 175.355 176.117 0.077 0.000 1.188 50 I CA -1.159 60.191 61.300 0.083 0.000 1.014 50 I CB 2.277 40.359 38.000 0.136 0.000 1.242 50 I HN 0.123 nan 8.210 nan 0.000 0.430 51 D N 4.112 124.555 120.400 0.072 0.000 2.426 51 D HA -0.051 4.591 4.640 0.002 0.000 0.261 51 D C 1.202 177.559 176.300 0.095 0.000 1.245 51 D CA 0.900 54.937 54.000 0.062 0.000 0.917 51 D CB 1.028 41.850 40.800 0.037 0.000 1.123 51 D HN 0.596 nan 8.370 nan 0.000 0.508 52 S N 3.873 119.621 115.700 0.080 0.000 2.421 52 S HA -0.229 4.243 4.470 0.002 0.000 0.239 52 S C 0.777 175.455 174.600 0.129 0.000 1.054 52 S CA 1.106 59.361 58.200 0.093 0.000 1.035 52 S CB -0.117 63.123 63.200 0.066 0.000 0.840 52 S HN 0.575 nan 8.310 nan 0.000 0.475 53 N N 0.606 119.374 118.700 0.114 0.000 2.918 53 N HA 0.252 4.993 4.740 0.002 0.000 0.270 53 N C -0.443 175.128 175.510 0.102 0.000 1.536 53 N CA -0.020 53.105 53.050 0.125 0.000 0.877 53 N CB 1.381 39.919 38.487 0.084 0.000 1.190 53 N HN 0.226 nan 8.380 nan 0.000 0.492 54 T N -0.636 114.013 114.554 0.159 0.000 3.015 54 T HA 0.219 4.570 4.350 0.002 0.000 0.250 54 T C 0.202 174.739 174.700 -0.273 0.000 1.057 54 T CA 0.552 62.621 62.100 -0.052 0.000 1.066 54 T CB 0.215 69.040 68.868 -0.073 0.000 0.959 54 T HN 0.191 nan 8.240 nan 0.000 0.488 55 F N 2.564 122.546 119.950 0.052 0.000 2.371 55 F HA 0.396 4.924 4.527 0.002 0.000 0.343 55 F C 0.125 175.963 175.800 0.063 0.000 1.150 55 F CA -1.512 56.515 58.000 0.045 0.000 1.220 55 F CB 0.180 39.226 39.000 0.077 0.000 1.475 55 F HN -0.048 nan 8.300 nan 0.000 0.521 56 E N 5.428 125.715 120.200 0.145 0.000 1.865 56 E HA 0.405 4.757 4.350 0.002 0.000 0.269 56 E C -0.002 176.665 176.600 0.112 0.000 1.177 56 E CA -0.081 56.391 56.400 0.120 0.000 0.932 56 E CB 0.379 30.120 29.700 0.069 0.000 1.066 56 E HN 0.644 nan 8.360 nan 0.000 0.405 57 M N -0.055 119.631 119.600 0.142 0.000 2.956 57 M HA 0.327 4.808 4.480 0.002 0.000 0.272 57 M C -1.400 174.982 176.300 0.137 0.000 1.132 57 M CA -1.292 54.080 55.300 0.120 0.000 0.805 57 M CB 1.174 33.844 32.600 0.116 0.000 1.639 57 M HN 0.069 nan 8.290 nan 0.000 0.520 58 N N 0.588 119.357 118.700 0.115 0.000 2.495 58 N HA 0.607 5.348 4.740 0.002 0.000 0.294 58 N C 0.879 176.469 175.510 0.134 0.000 1.276 58 N CA 0.023 53.153 53.050 0.134 0.000 0.973 58 N CB -0.259 38.294 38.487 0.110 0.000 1.143 58 N HN 0.861 nan 8.380 nan 0.000 0.589 59 G N -0.451 108.439 108.800 0.150 0.000 2.421 59 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 59 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 59 G C 1.166 176.029 174.900 -0.063 0.000 1.171 59 G CA 0.634 45.765 45.100 0.052 0.000 0.775 59 G HN 0.576 nan 8.290 nan 0.000 0.543 60 K N 0.543 120.909 120.400 -0.057 0.000 2.127 60 K HA -0.118 4.203 4.320 0.002 0.000 0.208 60 K C 2.867 179.448 176.600 -0.031 0.000 1.047 60 K CA 1.220 57.465 56.287 -0.070 0.000 0.927 60 K CB -0.226 32.247 32.500 -0.044 0.000 0.716 60 K HN 0.302 nan 8.250 nan 0.000 0.450 61 A N 0.918 123.743 122.820 0.009 0.000 1.929 61 A HA -0.112 4.209 4.320 0.002 0.000 0.216 61 A C 2.032 179.641 177.584 0.043 0.000 1.176 61 A CA 0.878 52.933 52.037 0.030 0.000 0.628 61 A CB -0.396 18.634 19.000 0.050 0.000 0.816 61 A HN 0.179 nan 8.150 nan 0.000 0.444 62 L N -0.053 121.197 121.223 0.045 0.000 2.042 62 L HA -0.113 4.228 4.340 0.002 0.000 0.210 62 L C 2.231 179.150 176.870 0.081 0.000 1.076 62 L CA 1.562 56.443 54.840 0.068 0.000 0.749 62 L CB -0.458 41.618 42.059 0.030 0.000 0.893 62 L HN 0.414 nan 8.230 nan 0.000 0.432 63 L N -1.467 119.745 121.223 -0.017 0.000 2.353 63 L HA -0.201 4.141 4.340 0.002 0.000 0.220 63 L C 2.193 179.084 176.870 0.035 0.000 1.133 63 L CA 0.633 55.451 54.840 -0.036 0.000 0.798 63 L CB -0.401 41.581 42.059 -0.128 0.000 0.922 63 L HN 0.318 nan 8.230 nan 0.000 0.445 64 L N -0.657 120.598 121.223 0.054 0.000 2.270 64 L HA 0.006 4.347 4.340 0.002 0.000 0.210 64 L C 1.093 178.035 176.870 0.120 0.000 1.104 64 L CA 0.050 54.928 54.840 0.064 0.000 0.804 64 L CB -0.106 41.977 42.059 0.039 0.000 0.937 64 L HN 0.171 nan 8.230 nan 0.000 0.450 65 L N 0.131 121.464 121.223 0.184 0.000 2.473 65 L HA 0.107 4.449 4.340 0.002 0.000 0.268 65 L C 0.693 177.799 176.870 0.393 0.000 1.215 65 L CA -0.013 54.980 54.840 0.256 0.000 0.823 65 L CB 0.349 42.544 42.059 0.226 0.000 1.099 65 L HN 0.176 nan 8.230 nan 0.000 0.483 66 T N -2.417 112.321 114.554 0.307 0.000 2.949 66 T HA 0.252 4.603 4.350 0.002 0.000 0.287 66 T C 0.728 175.475 174.700 0.078 0.000 1.034 66 T CA -0.957 61.250 62.100 0.179 0.000 1.018 66 T CB 2.046 70.926 68.868 0.019 0.000 1.135 66 T HN 0.597 nan 8.240 nan 0.000 0.532 67 K N 0.562 120.597 120.400 -0.609 0.000 2.059 67 K HA -0.247 4.075 4.320 0.002 0.000 0.212 67 K C 1.986 178.536 176.600 -0.082 0.000 1.050 67 K CA 2.341 58.227 56.287 -0.668 0.000 0.927 67 K CB -0.308 31.649 32.500 -0.905 0.000 0.714 67 K HN 0.805 nan 8.250 nan 0.000 0.447 68 E N 0.612 120.758 120.200 -0.091 0.000 2.070 68 E HA -0.228 4.123 4.350 0.002 0.000 0.197 68 E C 1.815 178.442 176.600 0.046 0.000 1.004 68 E CA 1.684 58.064 56.400 -0.033 0.000 0.805 68 E CB -0.211 29.430 29.700 -0.098 0.000 0.744 68 E HN 0.370 nan 8.360 nan 0.000 0.451 69 D N 0.205 120.653 120.400 0.080 0.000 2.123 69 D HA -0.145 4.496 4.640 0.002 0.000 0.196 69 D C 1.800 178.215 176.300 0.192 0.000 0.992 69 D CA 0.960 55.021 54.000 0.102 0.000 0.833 69 D CB -0.347 40.511 40.800 0.098 0.000 0.954 69 D HN 0.113 nan 8.370 nan 0.000 0.455 70 F N 1.019 121.090 119.950 0.201 0.000 2.102 70 F HA -0.081 4.448 4.527 0.002 0.000 0.298 70 F C 2.607 178.550 175.800 0.239 0.000 1.105 70 F CA 0.992 59.188 58.000 0.327 0.000 1.239 70 F CB -0.249 38.965 39.000 0.357 0.000 0.991 70 F HN -0.161 nan 8.300 nan 0.000 0.474 71 R N -1.020 119.690 120.500 0.350 0.000 2.096 71 R HA -0.216 4.125 4.340 0.002 0.000 0.235 71 R C 2.242 178.672 176.300 0.216 0.000 1.127 71 R CA 1.513 57.750 56.100 0.229 0.000 0.968 71 R CB -0.646 29.748 30.300 0.157 0.000 0.861 71 R HN 0.352 nan 8.270 nan 0.000 0.440 72 Y N 0.135 120.453 120.300 0.029 0.000 2.200 72 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 72 Y C 2.421 178.288 175.900 -0.056 0.000 1.137 72 Y CA 1.355 59.442 58.100 -0.022 0.000 1.163 72 Y CB 0.179 38.621 38.460 -0.030 0.000 0.988 72 Y HN 0.062 nan 8.280 nan 0.000 0.518 73 R N -0.974 119.552 120.500 0.044 0.000 2.148 73 R HA -0.047 4.294 4.340 0.002 0.000 0.223 73 R C 0.452 176.700 176.300 -0.087 0.000 1.088 73 R CA 1.096 57.102 56.100 -0.157 0.000 0.985 73 R CB 0.049 30.058 30.300 -0.484 0.000 0.880 73 R HN -0.059 nan 8.270 nan 0.000 0.451 74 S N -0.433 115.300 115.700 0.054 0.000 2.571 74 S HA 0.283 4.755 4.470 0.002 0.000 0.238 74 S C -2.374 172.265 174.600 0.064 0.000 1.153 74 S CA -1.529 56.728 58.200 0.094 0.000 1.141 74 S CB 1.318 64.657 63.200 0.233 0.000 1.133 74 S HN -0.180 nan 8.310 nan 0.000 0.464 75 P HA -0.093 nan 4.420 nan 0.000 0.218 75 P C 0.926 178.082 177.300 -0.240 0.000 1.148 75 P CA 1.160 64.143 63.100 -0.195 0.000 0.822 75 P CB 0.048 31.524 31.700 -0.373 0.000 0.784 76 H N -2.380 116.723 119.070 0.055 0.000 2.547 76 H HA 0.296 4.853 4.556 0.002 0.000 0.272 76 H C 1.123 176.486 175.328 0.057 0.000 0.971 76 H CA 0.935 57.011 56.048 0.047 0.000 1.245 76 H CB 0.294 30.074 29.762 0.030 0.000 1.440 76 H HN 0.106 nan 8.280 nan 0.000 0.540 77 S N -0.668 115.137 115.700 0.176 0.000 2.687 77 S HA 0.124 4.595 4.470 0.002 0.000 0.247 77 S C 2.142 176.846 174.600 0.173 0.000 1.050 77 S CA 0.269 58.553 58.200 0.140 0.000 1.063 77 S CB 0.927 64.197 63.200 0.118 0.000 1.039 77 S HN 0.468 nan 8.310 nan 0.000 0.580 78 G N 2.886 111.828 108.800 0.237 0.000 2.476 78 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 78 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 78 G C 1.003 176.065 174.900 0.269 0.000 1.164 78 G CA 1.395 46.717 45.100 0.369 0.000 0.768 78 G HN 0.381 nan 8.290 nan 0.000 0.560 79 D N 0.305 120.795 120.400 0.151 0.000 2.087 79 D HA -0.091 4.550 4.640 0.002 0.000 0.192 79 D C 2.548 178.887 176.300 0.065 0.000 0.993 79 D CA 0.994 55.047 54.000 0.089 0.000 0.828 79 D CB -0.295 40.537 40.800 0.054 0.000 0.968 79 D HN 0.110 nan 8.370 nan 0.000 0.448 80 R N 0.598 121.115 120.500 0.027 0.000 2.083 80 R HA -0.053 4.288 4.340 0.002 0.000 0.237 80 R C 2.481 178.714 176.300 -0.112 0.000 1.137 80 R CA 0.832 56.899 56.100 -0.055 0.000 0.951 80 R CB -0.829 29.428 30.300 -0.071 0.000 0.851 80 R HN 0.197 nan 8.270 nan 0.000 0.434 81 L N -1.010 120.185 121.223 -0.047 0.000 2.013 81 L HA -0.256 4.085 4.340 0.002 0.000 0.212 81 L C 2.224 179.002 176.870 -0.154 0.000 1.073 81 L CA 1.829 56.658 54.840 -0.019 0.000 0.753 81 L CB -0.662 41.528 42.059 0.218 0.000 0.890 81 L HN 0.285 nan 8.230 nan 0.000 0.432 82 Y N 1.053 121.014 120.300 -0.565 0.000 2.128 82 Y HA -0.283 4.268 4.550 0.003 0.000 0.284 82 Y C 2.479 178.162 175.900 -0.362 0.000 1.154 82 Y CA 1.876 59.460 58.100 -0.859 0.000 1.149 82 Y CB -0.160 37.926 38.460 -0.623 0.000 0.976 82 Y HN 0.207 nan 8.280 nan 0.000 0.505 83 E N -0.215 119.902 120.200 -0.140 0.000 2.110 83 E HA -0.230 4.121 4.350 0.002 0.000 0.193 83 E C 2.044 178.554 176.600 -0.149 0.000 0.988 83 E CA 1.291 57.617 56.400 -0.123 0.000 0.804 83 E CB -0.370 29.311 29.700 -0.031 0.000 0.745 83 E HN 0.453 nan 8.360 nan 0.000 0.458 84 L N 1.066 122.195 121.223 -0.156 0.000 2.017 84 L HA -0.141 4.201 4.340 0.002 0.000 0.208 84 L C 2.207 179.120 176.870 0.072 0.000 1.073 84 L CA 1.324 56.121 54.840 -0.072 0.000 0.745 84 L CB -0.477 41.500 42.059 -0.137 0.000 0.894 84 L HN 0.126 nan 8.230 nan 0.000 0.432 85 L N -0.552 120.669 121.223 -0.004 0.000 2.046 85 L HA -0.201 4.140 4.340 0.002 0.000 0.208 85 L C 2.445 179.154 176.870 -0.268 0.000 1.077 85 L CA 1.724 56.451 54.840 -0.187 0.000 0.747 85 L CB -0.888 40.954 42.059 -0.361 0.000 0.896 85 L HN 0.370 nan 8.230 nan 0.000 0.432 86 Q N -1.082 118.497 119.800 -0.369 0.000 2.124 86 Q HA -0.252 4.090 4.340 0.002 0.000 0.202 86 Q C 2.227 178.142 176.000 -0.141 0.000 0.977 86 Q CA 1.947 57.555 55.803 -0.325 0.000 0.850 86 Q CB -0.596 27.900 28.738 -0.404 0.000 0.901 86 Q HN 0.734 nan 8.270 nan 0.000 0.429 87 H N 0.548 119.535 119.070 -0.138 0.000 2.276 87 H HA -0.005 4.552 4.556 0.002 0.000 0.301 87 H C 2.046 177.350 175.328 -0.040 0.000 1.073 87 H CA 1.702 57.717 56.048 -0.055 0.000 1.311 87 H CB -0.194 29.569 29.762 0.001 0.000 1.379 87 H HN 0.110 nan 8.280 nan 0.000 0.494 88 I N 0.112 120.750 120.570 0.113 0.000 2.236 88 I HA -0.338 3.834 4.170 0.002 0.000 0.249 88 I C 2.113 178.163 176.117 -0.111 0.000 1.102 88 I CA 1.327 62.651 61.300 0.040 0.000 1.365 88 I CB -0.270 37.752 38.000 0.037 0.000 1.051 88 I HN 0.320 nan 8.210 nan 0.000 0.420 89 L N 0.709 121.828 121.223 -0.173 0.000 2.049 89 L HA -0.130 4.212 4.340 0.002 0.000 0.203 89 L C 2.713 179.480 176.870 -0.172 0.000 1.074 89 L CA 1.386 56.105 54.840 -0.201 0.000 0.749 89 L CB -0.753 41.170 42.059 -0.228 0.000 0.907 89 L HN 0.121 nan 8.230 nan 0.000 0.439 90 K N 0.488 120.780 120.400 -0.180 0.000 2.632 90 K HA 0.004 4.325 4.320 0.002 0.000 0.196 90 K C 0.612 177.089 176.600 -0.205 0.000 1.023 90 K CA 0.608 56.792 56.287 -0.172 0.000 1.098 90 K CB -0.669 31.737 32.500 -0.158 0.000 0.862 90 K HN 0.479 nan 8.250 nan 0.000 0.504 91 Q N 0.000 119.679 119.800 -0.202 0.000 0.000 91 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 91 Q CA 0.000 55.696 55.803 -0.178 0.000 0.000 91 Q CB 0.000 28.604 28.738 -0.223 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000