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 1lyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPIPEVLKNY MDAQYYGEIG IGTPPQcFTV VFDTGSSNLW VPSIHcKLLD DATA SEQUENCE IAcWIHHKYN SDKSSTYVKN GTSFDIHYGS GSLSGYLSQD TVSVPcQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 P HA 0.362 nan 4.420 nan 0.000 0.268 2 P C -1.502 175.781 177.300 -0.028 0.000 1.204 2 P CA -0.279 62.806 63.100 -0.025 0.000 0.768 2 P CB 1.382 33.066 31.700 -0.026 0.000 0.842 3 I N 3.916 124.464 120.570 -0.037 0.000 2.307 3 I HA 0.168 nan 4.170 nan 0.000 0.289 3 I C -1.459 174.624 176.117 -0.057 0.000 1.021 3 I CA -3.143 58.134 61.300 -0.039 0.000 1.224 3 I CB 0.185 38.163 38.000 -0.037 0.000 1.376 3 I HN -0.118 8.066 8.210 -0.043 0.000 0.470 4 P HA 0.165 nan 4.420 nan 0.000 0.281 4 P C -1.349 175.908 177.300 -0.071 0.000 1.252 4 P CA -0.366 62.698 63.100 -0.061 0.000 0.778 4 P CB 0.634 32.310 31.700 -0.041 0.000 0.895 5 E N 2.091 122.224 120.200 -0.111 0.000 2.182 5 E HA 0.069 nan 4.350 nan 0.000 0.258 5 E C -0.915 175.637 176.600 -0.081 0.000 0.879 5 E CA -0.820 55.511 56.400 -0.115 0.000 0.754 5 E CB 0.890 30.430 29.700 -0.265 0.000 1.162 5 E HN 0.064 8.349 8.360 -0.126 0.000 0.419 6 V N 6.493 126.391 119.914 -0.026 0.000 2.488 6 V HA 0.080 nan 4.120 nan 0.000 0.277 6 V C -0.671 175.427 176.094 0.006 0.000 1.046 6 V CA 0.055 62.348 62.300 -0.012 0.000 0.986 6 V CB 0.515 32.334 31.823 -0.006 0.000 0.989 6 V HN 0.393 8.576 8.190 -0.011 0.000 0.475 7 L N 5.606 126.832 121.223 0.005 0.000 2.334 7 L HA 0.495 nan 4.340 nan 0.000 0.275 7 L C -0.464 176.341 176.870 -0.108 0.000 1.036 7 L CA -1.144 53.694 54.840 -0.003 0.000 0.807 7 L CB 1.169 43.282 42.059 0.091 0.000 1.231 7 L HN 0.041 8.275 8.230 0.006 0.000 0.438 8 K N 1.878 122.080 120.400 -0.330 0.000 2.201 8 K HA 0.119 nan 4.320 nan 0.000 0.278 8 K C -1.306 174.952 176.600 -0.569 0.000 1.027 8 K CA -0.867 55.156 56.287 -0.440 0.000 0.909 8 K CB 1.000 33.139 32.500 -0.602 0.000 1.062 8 K HN 0.526 8.517 8.250 -0.433 0.000 0.465 9 N N 3.182 121.652 118.700 -0.384 0.000 2.438 9 N HA 0.195 nan 4.740 nan 0.000 0.282 9 N C -1.249 174.104 175.510 -0.263 0.000 1.037 9 N CA -0.542 52.166 53.050 -0.569 0.000 0.942 9 N CB 1.304 39.505 38.487 -0.478 0.000 1.136 9 N HN 0.253 8.483 8.380 -0.250 0.000 0.481 10 Y N 7.755 127.841 120.300 -0.356 0.000 2.338 10 Y HA 0.181 nan 4.550 nan 0.000 0.328 10 Y C -1.001 174.819 175.900 -0.134 0.000 0.965 10 Y CA -1.215 56.812 58.100 -0.122 0.000 1.208 10 Y CB 2.443 40.944 38.460 0.069 0.000 1.132 10 Y HN 0.485 8.578 8.280 -0.313 0.000 0.469 11 M N 6.030 125.371 119.600 -0.432 0.000 2.612 11 M HA -0.510 nan 4.480 nan 0.000 0.194 11 M C -0.756 175.417 176.300 -0.211 0.000 0.530 11 M CA 1.369 56.432 55.300 -0.396 0.000 0.548 11 M CB -2.493 29.730 32.600 -0.628 0.000 2.013 11 M HN 0.945 9.060 8.290 -0.292 0.000 0.711 12 D N -5.861 114.432 120.400 -0.178 0.000 3.028 12 D HA -0.362 nan 4.640 nan 0.000 0.211 12 D C 0.124 176.515 176.300 0.152 0.000 1.136 12 D CA 2.028 56.038 54.000 0.018 0.000 0.987 12 D CB -1.417 39.430 40.800 0.078 0.000 1.128 12 D HN 0.387 8.912 8.370 -0.267 -0.316 0.406 13 A N -2.279 120.559 122.820 0.030 0.000 2.115 13 A HA -0.033 nan 4.320 nan 0.000 0.211 13 A C -0.598 177.103 177.584 0.195 0.000 1.169 13 A CA 1.092 53.195 52.037 0.109 0.000 0.787 13 A CB 1.506 20.531 19.000 0.042 0.000 0.858 13 A HN -0.239 7.752 8.150 -0.098 0.100 0.474 14 Q N -1.555 118.345 119.800 0.167 0.000 2.303 14 Q HA 0.278 nan 4.340 nan 0.000 0.267 14 Q C -2.025 174.094 176.000 0.200 0.000 1.011 14 Q CA -0.932 55.042 55.803 0.285 0.000 0.740 14 Q CB 2.817 31.790 28.738 0.391 0.000 1.250 14 Q HN -0.331 7.946 8.270 0.011 0.000 0.458 15 Y N 3.999 124.409 120.300 0.183 0.000 2.328 15 Y HA 0.458 nan 4.550 nan 0.000 0.333 15 Y C -1.151 174.820 175.900 0.119 0.000 0.958 15 Y CA -1.390 56.744 58.100 0.057 0.000 1.167 15 Y CB 1.441 39.923 38.460 0.038 0.000 1.151 15 Y HN 0.349 8.935 8.280 0.509 0.000 0.470 16 Y N -0.955 119.440 120.300 0.158 0.000 2.644 16 Y HA 0.743 nan 4.550 nan 0.000 0.338 16 Y C -2.224 173.763 175.900 0.146 0.000 1.119 16 Y CA -2.727 55.431 58.100 0.096 0.000 1.060 16 Y CB 2.441 40.887 38.460 -0.023 0.000 1.294 16 Y HN 0.294 8.169 8.280 -0.675 0.000 0.472 17 G N -3.123 105.863 108.800 0.310 0.000 2.788 17 G HA2 0.400 nan 3.960 nan 0.000 0.293 17 G HA3 0.400 nan 3.960 nan 0.000 0.293 17 G C -3.161 171.898 174.900 0.265 0.000 1.392 17 G CA -1.432 43.848 45.100 0.301 0.000 0.810 17 G HN 0.280 8.718 8.290 0.246 0.000 0.508 18 E N -0.969 119.368 120.200 0.227 0.000 2.171 18 E HA 0.823 nan 4.350 nan 0.000 0.271 18 E C -0.795 175.917 176.600 0.187 0.000 0.916 18 E CA -1.408 55.097 56.400 0.175 0.000 0.774 18 E CB 2.379 32.156 29.700 0.128 0.000 1.128 18 E HN 0.210 8.772 8.360 0.218 -0.071 0.403 19 I N -0.975 119.700 120.570 0.175 0.000 3.239 19 I HA 0.877 nan 4.170 nan 0.000 0.314 19 I C -1.829 174.402 176.117 0.190 0.000 1.126 19 I CA -2.490 58.916 61.300 0.177 0.000 0.973 19 I CB 4.318 42.411 38.000 0.156 0.000 1.252 19 I HN 0.688 9.001 8.210 0.172 0.000 0.463 20 G N -1.737 107.171 108.800 0.180 0.000 2.591 20 G HA2 0.813 nan 3.960 nan 0.000 0.306 20 G HA3 0.813 nan 3.960 nan 0.000 0.306 20 G C -2.333 172.704 174.900 0.228 0.000 1.334 20 G CA -1.234 43.992 45.100 0.209 0.000 0.981 20 G HN -0.021 8.360 8.290 0.151 0.000 0.491 21 I N 1.957 122.732 120.570 0.341 0.000 2.436 21 I HA 0.573 nan 4.170 nan 0.000 0.289 21 I C -0.859 175.482 176.117 0.373 0.000 1.010 21 I CA -1.392 60.075 61.300 0.278 0.000 1.098 21 I CB 2.418 40.514 38.000 0.160 0.000 1.266 21 I HN 0.544 9.040 8.210 0.477 0.000 0.434 22 G N 7.662 116.629 108.800 0.278 0.000 2.587 22 G HA2 -0.259 nan 3.960 nan 0.000 0.686 22 G HA3 -0.259 nan 3.960 nan 0.000 0.686 22 G C -2.301 172.690 174.900 0.151 0.000 1.236 22 G CA -0.388 44.865 45.100 0.255 0.000 0.820 22 G HN 0.162 8.574 8.290 0.204 0.000 0.645 23 T N 2.661 117.287 114.554 0.120 0.000 2.815 23 T HA 0.518 nan 4.350 nan 0.000 0.289 23 T C -1.965 172.771 174.700 0.060 0.000 1.000 23 T CA -2.043 60.104 62.100 0.079 0.000 0.958 23 T CB 1.716 70.626 68.868 0.071 0.000 0.944 23 T HN -0.316 8.005 8.240 0.135 0.000 0.442 24 P HA 0.544 nan 4.420 nan 0.000 0.276 24 P C -2.644 174.685 177.300 0.048 0.000 1.252 24 P CA -2.725 60.397 63.100 0.036 0.000 0.802 24 P CB -0.758 30.952 31.700 0.016 0.000 1.035 25 P HA -0.043 nan 4.420 nan 0.000 0.264 25 P C -1.635 175.688 177.300 0.037 0.000 1.183 25 P CA 0.378 63.520 63.100 0.070 0.000 0.763 25 P CB 0.351 32.085 31.700 0.056 0.000 0.807 26 Q N 3.583 123.432 119.800 0.082 0.000 2.307 26 Q HA 0.256 nan 4.340 nan 0.000 0.262 26 Q C -0.970 174.917 176.000 -0.189 0.000 0.961 26 Q CA -0.800 54.972 55.803 -0.053 0.000 0.882 26 Q CB 2.334 31.125 28.738 0.090 0.000 1.264 26 Q HN 0.033 8.310 8.270 0.195 0.109 0.446 27 c N 3.448 121.833 118.600 -0.357 0.000 2.369 27 c HA 0.753 nan 4.570 nan 0.000 0.358 27 c C -0.870 172.891 174.090 -0.548 0.000 1.274 27 c CA -0.640 55.525 56.329 -0.274 0.000 1.935 27 c CB -0.627 41.814 42.510 -0.116 0.000 2.431 27 c HN 0.462 8.479 8.230 -0.356 0.000 0.545 28 F N 2.856 122.876 119.950 0.117 0.000 2.593 28 F HA 0.294 nan 4.527 nan 0.000 0.320 28 F C -1.532 174.285 175.800 0.027 0.000 1.060 28 F CA -1.088 56.971 58.000 0.099 0.000 0.940 28 F CB 4.372 43.380 39.000 0.013 0.000 1.268 28 F HN 0.943 9.354 8.300 0.186 0.000 0.475 29 T N -1.379 113.260 114.554 0.142 0.000 2.867 29 T HA 0.617 nan 4.350 nan 0.000 0.282 29 T C -0.811 173.832 174.700 -0.096 0.000 1.000 29 T CA -1.679 60.455 62.100 0.057 0.000 1.042 29 T CB 0.810 69.686 68.868 0.013 0.000 0.973 29 T HN 0.032 8.355 8.240 0.139 0.000 0.465 30 V N -3.170 116.640 119.914 -0.173 0.000 3.114 30 V HA 0.603 nan 4.120 nan 0.000 0.308 30 V C -1.918 173.955 176.094 -0.368 0.000 1.168 30 V CA -2.236 59.825 62.300 -0.398 0.000 1.015 30 V CB 3.803 35.275 31.823 -0.585 0.000 1.050 30 V HN 0.481 8.622 8.190 -0.081 0.000 0.433 31 V N -4.319 115.383 119.914 -0.354 0.000 2.481 31 V HA 0.650 nan 4.120 nan 0.000 0.286 31 V C -0.545 175.334 176.094 -0.357 0.000 1.042 31 V CA -1.471 60.713 62.300 -0.193 0.000 0.928 31 V CB 0.874 32.673 31.823 -0.040 0.000 0.986 31 V HN 0.028 7.969 8.190 -0.415 0.000 0.462 32 F N 4.502 124.451 119.950 -0.003 0.000 2.515 32 F HA 0.052 nan 4.527 nan 0.000 0.353 32 F C -0.533 175.263 175.800 -0.007 0.000 1.213 32 F CA -0.482 57.511 58.000 -0.013 0.000 1.194 32 F CB -0.497 38.501 39.000 -0.003 0.000 1.488 32 F HN 0.331 8.739 8.300 0.180 0.000 0.619 33 D N 4.484 124.925 120.400 0.069 0.000 2.359 33 D HA 0.108 nan 4.640 nan 0.000 0.230 33 D C 0.930 177.276 176.300 0.076 0.000 1.118 33 D CA -1.038 52.996 54.000 0.057 0.000 0.844 33 D CB 1.380 42.184 40.800 0.007 0.000 1.059 33 D HN -0.296 8.074 8.370 -0.000 0.000 0.493 34 T N 1.387 115.984 114.554 0.072 0.000 3.252 34 T HA 0.184 nan 4.350 nan 0.000 0.250 34 T C 0.824 175.563 174.700 0.065 0.000 1.123 34 T CA 0.028 62.165 62.100 0.063 0.000 1.006 34 T CB -0.993 67.902 68.868 0.045 0.000 0.992 34 T HN 0.429 8.710 8.240 0.068 0.000 0.547 35 G N 1.384 110.234 108.800 0.083 0.000 3.277 35 G HA2 0.168 nan 3.960 nan 0.000 0.243 35 G HA3 0.168 nan 3.960 nan 0.000 0.243 35 G C -1.325 173.652 174.900 0.128 0.000 1.107 35 G CA -0.257 44.900 45.100 0.096 0.000 0.771 35 G HN -0.069 8.436 8.290 0.089 -0.161 0.544 36 S N -1.006 114.775 115.700 0.135 0.000 2.727 36 S HA 0.314 nan 4.470 nan 0.000 0.278 36 S C -1.447 173.219 174.600 0.109 0.000 1.186 36 S CA -0.497 57.793 58.200 0.151 0.000 0.836 36 S CB 1.758 65.144 63.200 0.309 0.000 1.186 36 S HN -0.490 7.835 8.310 0.115 0.053 0.499 37 S N -1.124 114.632 115.700 0.094 0.000 2.960 37 S HA 0.126 nan 4.470 nan 0.000 0.256 37 S C -1.115 173.516 174.600 0.051 0.000 1.017 37 S CA 0.495 58.732 58.200 0.061 0.000 1.144 37 S CB 0.775 63.999 63.200 0.040 0.000 1.109 37 S HN 0.146 8.514 8.310 0.097 0.000 0.638 38 N N 1.142 119.895 118.700 0.088 0.000 2.405 38 N HA 0.173 nan 4.740 nan 0.000 0.299 38 N C -1.338 174.205 175.510 0.054 0.000 1.075 38 N CA -0.038 53.051 53.050 0.064 0.000 0.884 38 N CB 1.324 39.870 38.487 0.098 0.000 1.194 38 N HN -0.304 8.164 8.380 0.146 0.000 0.491 39 L N 3.286 124.485 121.223 -0.040 0.000 2.325 39 L HA 0.357 nan 4.340 nan 0.000 0.279 39 L C -0.955 175.856 176.870 -0.098 0.000 1.054 39 L CA -0.383 54.375 54.840 -0.136 0.000 0.804 39 L CB 1.606 43.574 42.059 -0.152 0.000 1.200 39 L HN 0.061 8.251 8.230 -0.066 0.000 0.436 40 W N 0.105 121.253 121.300 -0.254 0.000 3.146 40 W HA 0.296 nan 4.660 nan 0.000 0.319 40 W C -2.439 173.892 176.519 -0.314 0.000 1.258 40 W CA -1.306 55.855 57.345 -0.307 0.000 1.189 40 W CB 0.532 29.861 29.460 -0.220 0.000 1.412 40 W HN -0.385 7.474 8.180 -0.536 0.000 0.567 41 V N -4.192 115.771 119.914 0.083 0.000 3.159 41 V HA 0.454 nan 4.120 nan 0.000 0.308 41 V C -2.902 173.284 176.094 0.153 0.000 1.190 41 V CA -3.339 58.904 62.300 -0.096 0.000 1.037 41 V CB 0.275 31.626 31.823 -0.786 0.000 1.060 41 V HN -0.081 8.165 8.190 0.094 0.000 0.437 42 P HA 0.223 nan 4.420 nan 0.000 0.271 42 P C -1.467 175.920 177.300 0.145 0.000 1.216 42 P CA 0.117 63.326 63.100 0.183 0.000 0.771 42 P CB 0.927 32.760 31.700 0.220 0.000 0.864 43 S N 0.969 116.745 115.700 0.128 0.000 2.554 43 S HA 0.384 nan 4.470 nan 0.000 0.278 43 S C 1.723 176.379 174.600 0.094 0.000 1.242 43 S CA -2.101 56.172 58.200 0.122 0.000 1.051 43 S CB 1.212 64.501 63.200 0.149 0.000 0.986 43 S HN 0.088 8.474 8.310 0.126 0.000 0.502 44 I N 2.192 122.742 120.570 -0.032 0.000 2.800 44 I HA -0.269 nan 4.170 nan 0.000 0.266 44 I C 0.182 176.234 176.117 -0.108 0.000 1.249 44 I CA 1.979 63.213 61.300 -0.110 0.000 1.458 44 I CB -0.025 37.821 38.000 -0.257 0.000 1.093 44 I HN 0.579 8.770 8.210 -0.031 0.000 0.466 45 H N -0.803 118.374 119.070 0.179 0.000 2.524 45 H HA 0.225 nan 4.556 nan 0.000 0.299 45 H C -0.705 174.734 175.328 0.185 0.000 1.074 45 H CA -1.044 55.108 56.048 0.174 0.000 1.115 45 H CB -1.146 28.742 29.762 0.210 0.000 1.522 45 H HN -0.686 7.504 8.280 -0.024 0.075 0.543 46 c N -1.261 117.483 118.600 0.239 0.000 2.644 46 c HA -0.009 nan 4.570 nan 0.000 0.417 46 c C 0.501 174.713 174.090 0.202 0.000 1.304 46 c CA -2.434 54.020 56.329 0.207 0.000 2.035 46 c CB 0.204 42.819 42.510 0.175 0.000 2.673 46 c HN -0.580 7.702 8.230 0.198 0.067 0.602 47 K N 1.437 121.935 120.400 0.163 0.000 2.397 47 K HA -0.137 nan 4.320 nan 0.000 0.265 47 K C 1.571 178.301 176.600 0.216 0.000 0.982 47 K CA -0.553 55.824 56.287 0.148 0.000 0.931 47 K CB 0.289 32.848 32.500 0.098 0.000 0.943 47 K HN 0.180 8.511 8.250 0.136 0.000 0.501 48 L N 2.197 123.549 121.223 0.215 0.000 2.042 48 L HA -0.239 nan 4.340 nan 0.000 0.210 48 L C 1.085 178.191 176.870 0.393 0.000 1.076 48 L CA 2.805 57.844 54.840 0.333 0.000 0.749 48 L CB -0.288 41.892 42.059 0.202 0.000 0.893 48 L HN 0.218 8.542 8.230 0.156 0.000 0.432 49 L N -4.906 116.435 121.223 0.197 0.000 2.450 49 L HA -0.256 nan 4.340 nan 0.000 0.225 49 L C 1.174 178.030 176.870 -0.023 0.000 1.145 49 L CA 1.094 55.991 54.840 0.095 0.000 0.801 49 L CB -2.175 39.909 42.059 0.042 0.000 0.924 49 L HN -0.344 7.977 8.230 0.153 0.000 0.447 50 D N 0.395 120.785 120.400 -0.017 0.000 2.741 50 D HA 0.110 nan 4.640 nan 0.000 0.233 50 D C 0.523 176.532 176.300 -0.484 0.000 1.160 50 D CA -1.572 52.338 54.000 -0.149 0.000 1.003 50 D CB -1.290 39.496 40.800 -0.023 0.000 1.064 50 D HN -0.501 7.761 8.370 0.129 0.186 0.503 51 I N 1.736 121.838 120.570 -0.781 0.000 2.147 51 I HA -0.679 nan 4.170 nan 0.000 0.245 51 I C 1.343 177.016 176.117 -0.740 0.000 1.059 51 I CA 3.501 64.015 61.300 -1.310 0.000 1.320 51 I CB -0.396 37.142 38.000 -0.771 0.000 1.021 51 I HN -0.295 7.534 8.210 -0.525 0.066 0.415 52 A N -0.959 121.666 122.820 -0.324 0.000 1.892 52 A HA -0.317 nan 4.320 nan 0.000 0.218 52 A C 2.171 179.826 177.584 0.117 0.000 1.188 52 A CA 2.912 54.927 52.037 -0.038 0.000 0.631 52 A CB -1.193 17.804 19.000 -0.005 0.000 0.822 52 A HN 0.210 8.180 8.150 -0.299 0.001 0.447 53 c N -5.602 113.032 118.600 0.057 0.000 2.456 53 c HA 0.040 nan 4.570 nan 0.000 0.279 53 c C 2.244 176.501 174.090 0.278 0.000 1.427 53 c CA 0.842 57.297 56.329 0.210 0.000 1.778 53 c CB -1.901 40.732 42.510 0.205 0.000 1.842 53 c HN 0.072 8.266 8.230 -0.060 0.000 0.531 54 W N 1.417 122.773 121.300 0.093 0.000 2.392 54 W HA -0.204 nan 4.660 nan 0.000 0.279 54 W C 1.024 177.555 176.519 0.019 0.000 1.225 54 W CA 0.522 57.898 57.345 0.052 0.000 1.233 54 W CB -0.997 28.482 29.460 0.031 0.000 1.122 54 W HN -0.396 7.724 8.180 -0.064 0.022 0.561 55 I N -8.803 111.847 120.570 0.133 0.000 3.877 55 I HA 0.092 nan 4.170 nan 0.000 0.332 55 I C -0.660 175.287 176.117 -0.283 0.000 1.525 55 I CA -0.505 60.752 61.300 -0.072 0.000 1.146 55 I CB -0.508 37.389 38.000 -0.173 0.000 1.137 55 I HN -0.755 7.491 8.210 0.105 0.027 0.424 56 H N -0.611 118.505 119.070 0.076 0.000 2.908 56 H HA 0.356 nan 4.556 nan 0.000 0.350 56 H C -1.462 173.958 175.328 0.153 0.000 1.217 56 H CA -1.490 54.571 56.048 0.022 0.000 1.168 56 H CB 4.036 33.807 29.762 0.015 0.000 1.891 56 H HN -0.315 7.939 8.280 0.191 0.141 0.566 57 H N 0.382 119.606 119.070 0.257 0.000 2.683 57 H HA 0.045 nan 4.556 nan 0.000 0.339 57 H C -0.544 175.012 175.328 0.380 0.000 1.081 57 H CA 0.188 56.357 56.048 0.202 0.000 1.432 57 H CB 0.620 30.405 29.762 0.038 0.000 1.462 57 H HN 0.343 8.729 8.280 0.177 0.000 0.557 58 K N 2.785 123.445 120.400 0.433 0.000 2.221 58 K HA 0.194 nan 4.320 nan 0.000 0.258 58 K C -1.358 175.501 176.600 0.432 0.000 0.944 58 K CA -1.537 54.982 56.287 0.388 0.000 0.823 58 K CB 2.048 34.677 32.500 0.215 0.000 1.113 58 K HN 0.105 8.533 8.250 0.296 0.000 0.431 59 Y N 5.635 126.118 120.300 0.306 0.000 2.319 59 Y HA -0.131 nan 4.550 nan 0.000 0.328 59 Y C -2.087 173.835 175.900 0.037 0.000 1.133 59 Y CA 0.182 58.437 58.100 0.258 0.000 1.265 59 Y CB 1.807 40.276 38.460 0.014 0.000 1.218 59 Y HN 0.667 9.195 8.280 0.412 0.000 0.508 60 N N 6.470 124.784 118.700 -0.642 0.000 2.491 60 N HA 0.342 nan 4.740 nan 0.000 0.274 60 N C 0.310 175.325 175.510 -0.826 0.000 1.023 60 N CA -2.184 50.535 53.050 -0.551 0.000 0.902 60 N CB 1.457 39.763 38.487 -0.301 0.000 1.267 60 N HN 0.382 8.738 8.380 -0.697 -0.394 0.503 61 S N 6.122 121.413 115.700 -0.681 0.000 2.399 61 S HA -0.268 nan 4.470 nan 0.000 0.231 61 S C 1.168 175.534 174.600 -0.391 0.000 1.022 61 S CA 3.672 61.479 58.200 -0.654 0.000 0.983 61 S CB -0.091 62.573 63.200 -0.893 0.000 0.803 61 S HN 0.714 8.774 8.310 -0.418 0.000 0.480 62 D N 2.088 122.344 120.400 -0.240 0.000 2.378 62 D HA -0.090 nan 4.640 nan 0.000 0.222 62 D C 1.015 177.260 176.300 -0.092 0.000 0.980 62 D CA 2.471 56.407 54.000 -0.107 0.000 0.907 62 D CB -0.295 40.476 40.800 -0.049 0.000 0.899 62 D HN -0.409 8.064 8.370 -0.224 -0.238 0.527 63 K N -2.707 117.608 120.400 -0.141 0.000 2.397 63 K HA 0.106 nan 4.320 nan 0.000 0.202 63 K C -1.107 175.458 176.600 -0.057 0.000 1.022 63 K CA -0.321 55.910 56.287 -0.093 0.000 1.141 63 K CB 0.629 33.060 32.500 -0.115 0.000 0.857 63 K HN -0.706 7.337 8.250 -0.231 0.069 0.514 64 S N -1.325 114.355 115.700 -0.033 0.000 2.502 64 S HA 0.208 nan 4.470 nan 0.000 0.304 64 S C 0.733 175.393 174.600 0.100 0.000 1.097 64 S CA -1.691 56.541 58.200 0.054 0.000 1.045 64 S CB 1.473 64.743 63.200 0.116 0.000 1.019 64 S HN -0.322 7.827 8.310 -0.049 0.131 0.481 65 S N 6.790 122.546 115.700 0.093 0.000 2.496 65 S HA 0.077 nan 4.470 nan 0.000 0.224 65 S C 0.746 175.416 174.600 0.117 0.000 0.996 65 S CA 2.038 60.293 58.200 0.093 0.000 0.927 65 S CB 0.387 63.624 63.200 0.062 0.000 0.774 65 S HN 0.708 9.063 8.310 0.075 0.000 0.524 66 T N 3.625 118.261 114.554 0.137 0.000 3.206 66 T HA 0.140 nan 4.350 nan 0.000 0.253 66 T C -1.414 173.393 174.700 0.179 0.000 1.042 66 T CA -0.783 61.395 62.100 0.128 0.000 0.931 66 T CB -0.540 68.391 68.868 0.104 0.000 1.029 66 T HN -0.290 8.007 8.240 0.134 0.024 0.564 67 Y N 2.739 123.095 120.300 0.094 0.000 2.309 67 Y HA -0.027 nan 4.550 nan 0.000 0.327 67 Y C -1.493 174.460 175.900 0.089 0.000 1.172 67 Y CA 0.054 58.224 58.100 0.117 0.000 1.280 67 Y CB 1.312 39.870 38.460 0.163 0.000 1.234 67 Y HN -0.672 7.741 8.280 0.330 0.065 0.512 68 V N 7.258 126.796 119.914 -0.627 0.000 2.487 68 V HA 0.336 nan 4.120 nan 0.000 0.298 68 V C -1.751 173.800 176.094 -0.906 0.000 1.028 68 V CA -1.523 60.445 62.300 -0.553 0.000 0.860 68 V CB 2.872 34.555 31.823 -0.234 0.000 0.991 68 V HN 0.336 8.206 8.190 -0.533 0.000 0.427 69 K N 5.279 125.238 120.400 -0.734 0.000 2.138 69 K HA 0.292 nan 4.320 nan 0.000 0.251 69 K C -1.271 175.261 176.600 -0.114 0.000 1.015 69 K CA 0.242 56.315 56.287 -0.358 0.000 0.917 69 K CB 1.025 33.544 32.500 0.031 0.000 1.021 69 K HN -0.048 7.927 8.250 -0.459 0.000 0.485 70 N N 1.154 119.876 118.700 0.037 0.000 2.496 70 N HA 0.053 nan 4.740 nan 0.000 0.262 70 N C 0.941 176.517 175.510 0.110 0.000 0.981 70 N CA 0.209 53.285 53.050 0.044 0.000 0.903 70 N CB 1.993 40.496 38.487 0.027 0.000 1.737 70 N HN 0.303 8.772 8.380 0.149 0.000 0.715 71 G N 0.459 109.390 108.800 0.219 0.000 2.245 71 G HA2 -0.428 nan 3.960 nan 0.000 0.264 71 G HA3 -0.428 nan 3.960 nan 0.000 0.264 71 G C 0.134 175.146 174.900 0.186 0.000 0.985 71 G CA 0.465 45.701 45.100 0.227 0.000 0.625 71 G HN 0.058 8.516 8.290 0.282 0.000 0.536 72 T N 4.760 119.403 114.554 0.149 0.000 2.930 72 T HA -0.018 nan 4.350 nan 0.000 0.306 72 T C -0.121 174.693 174.700 0.190 0.000 1.045 72 T CA 0.885 63.060 62.100 0.126 0.000 1.134 72 T CB 0.667 69.589 68.868 0.090 0.000 0.961 72 T HN -0.355 8.198 8.240 0.123 -0.240 0.545 73 S N 5.052 120.840 115.700 0.146 0.000 2.572 73 S HA 0.450 nan 4.470 nan 0.000 0.279 73 S C -1.322 173.387 174.600 0.181 0.000 1.341 73 S CA 1.296 59.583 58.200 0.144 0.000 1.043 73 S CB 0.429 63.654 63.200 0.041 0.000 0.887 73 S HN 0.312 8.681 8.310 0.097 0.000 0.516 74 F N 0.609 120.553 119.950 -0.009 0.000 2.613 74 F HA 0.436 nan 4.527 nan 0.000 0.310 74 F C -2.882 172.854 175.800 -0.107 0.000 1.085 74 F CA -1.741 56.224 58.000 -0.057 0.000 0.945 74 F CB 3.740 42.704 39.000 -0.060 0.000 1.298 74 F HN 0.444 8.731 8.300 -0.021 0.000 0.455 75 D N 1.743 121.880 120.400 -0.438 0.000 2.970 75 D HA 0.531 nan 4.640 nan 0.000 0.230 75 D C -1.662 174.382 176.300 -0.427 0.000 1.276 75 D CA -0.492 53.183 54.000 -0.542 0.000 0.910 75 D CB 2.484 43.071 40.800 -0.355 0.000 1.590 75 D HN 0.101 8.401 8.370 -0.117 0.000 0.551 76 I N 2.757 123.034 120.570 -0.488 0.000 2.647 76 I HA 0.372 nan 4.170 nan 0.000 0.295 76 I C -1.483 174.235 176.117 -0.665 0.000 1.078 76 I CA -1.122 59.882 61.300 -0.494 0.000 1.048 76 I CB 3.888 41.668 38.000 -0.368 0.000 1.239 76 I HN 0.072 7.969 8.210 -0.522 0.000 0.421 77 H N 3.346 122.243 119.070 -0.289 0.000 2.505 77 H HA 0.603 nan 4.556 nan 0.000 0.338 77 H C -1.273 173.905 175.328 -0.250 0.000 1.057 77 H CA -1.329 54.617 56.048 -0.170 0.000 1.202 77 H CB 1.820 31.528 29.762 -0.090 0.000 1.466 77 H HN 0.096 8.111 8.280 -0.442 0.000 0.499 78 Y N 2.810 123.182 120.300 0.120 0.000 2.519 78 Y HA 0.081 nan 4.550 nan 0.000 0.324 78 Y C 1.943 177.894 175.900 0.085 0.000 1.214 78 Y CA -0.977 57.182 58.100 0.098 0.000 1.260 78 Y CB 1.082 39.600 38.460 0.097 0.000 1.311 78 Y HN 0.706 9.066 8.280 0.316 0.109 0.505 79 G N 0.543 109.491 108.800 0.247 0.000 2.448 79 G HA2 -0.194 nan 3.960 nan 0.000 0.219 79 G HA3 -0.194 nan 3.960 nan 0.000 0.219 79 G C 0.511 175.490 174.900 0.131 0.000 1.127 79 G CA 1.716 46.903 45.100 0.145 0.000 0.766 79 G HN 0.422 8.885 8.290 0.289 0.000 0.552 80 S N -0.266 115.529 115.700 0.158 0.000 2.439 80 S HA 0.045 nan 4.470 nan 0.000 0.224 80 S C -0.198 174.475 174.600 0.121 0.000 1.029 80 S CA 0.736 59.003 58.200 0.111 0.000 0.946 80 S CB 1.010 64.253 63.200 0.071 0.000 0.797 80 S HN -0.046 8.379 8.310 0.199 0.004 0.504 81 G N -0.543 108.373 108.800 0.194 0.000 2.550 81 G HA2 0.078 nan 3.960 nan 0.000 0.293 81 G HA3 0.078 nan 3.960 nan 0.000 0.293 81 G C -2.980 172.039 174.900 0.198 0.000 1.402 81 G CA 0.319 45.511 45.100 0.153 0.000 0.784 81 G HN -0.978 7.366 8.290 0.287 0.118 0.482 82 S N -1.278 114.480 115.700 0.097 0.000 2.536 82 S HA 1.030 nan 4.470 nan 0.000 0.298 82 S C -1.245 173.300 174.600 -0.091 0.000 1.083 82 S CA -1.035 57.184 58.200 0.032 0.000 0.995 82 S CB 1.481 64.716 63.200 0.060 0.000 1.058 82 S HN -0.115 8.227 8.310 0.053 0.000 0.488 83 L N 1.322 122.411 121.223 -0.224 0.000 2.502 83 L HA 0.703 nan 4.340 nan 0.000 0.253 83 L C -1.893 174.686 176.870 -0.485 0.000 1.070 83 L CA -0.528 54.101 54.840 -0.353 0.000 0.871 83 L CB 3.702 45.442 42.059 -0.533 0.000 1.487 83 L HN 0.288 8.356 8.230 -0.271 0.000 0.408 84 S N -1.986 113.382 115.700 -0.553 0.000 2.565 84 S HA 0.757 nan 4.470 nan 0.000 0.269 84 S C -0.908 173.283 174.600 -0.682 0.000 1.153 84 S CA -0.709 57.037 58.200 -0.756 0.000 0.835 84 S CB 3.392 66.336 63.200 -0.427 0.000 1.122 84 S HN 0.084 8.131 8.310 -0.438 0.000 0.462 85 G N -0.745 107.587 108.800 -0.780 0.000 2.392 85 G HA2 0.298 nan 3.960 nan 0.000 0.260 85 G HA3 0.298 nan 3.960 nan 0.000 0.260 85 G C -3.350 171.725 174.900 0.292 0.000 1.226 85 G CA 0.688 45.764 45.100 -0.039 0.000 0.913 85 G HN 0.509 8.092 8.290 -1.179 0.000 0.483 86 Y N -2.950 117.566 120.300 0.360 0.000 2.536 86 Y HA 0.947 nan 4.550 nan 0.000 0.347 86 Y C -1.429 174.637 175.900 0.277 0.000 1.000 86 Y CA -3.333 54.954 58.100 0.311 0.000 1.051 86 Y CB 2.641 41.203 38.460 0.170 0.000 1.259 86 Y HN -0.079 8.312 8.280 0.184 0.000 0.468 87 L N 0.907 122.263 121.223 0.222 0.000 2.421 87 L HA 0.237 nan 4.340 nan 0.000 0.263 87 L C -0.162 176.731 176.870 0.038 0.000 1.122 87 L CA 0.359 55.191 54.840 -0.014 0.000 0.804 87 L CB 0.983 43.035 42.059 -0.010 0.000 1.150 87 L HN 0.593 9.013 8.230 0.316 0.000 0.457 88 S N -0.160 115.515 115.700 -0.042 0.000 2.794 88 S HA 0.668 nan 4.470 nan 0.000 0.299 88 S C -2.028 172.553 174.600 -0.031 0.000 1.179 88 S CA -0.986 57.244 58.200 0.050 0.000 0.838 88 S CB 3.040 66.340 63.200 0.168 0.000 1.206 88 S HN -0.139 8.091 8.310 -0.133 0.000 0.523 89 Q N -0.535 119.247 119.800 -0.029 0.000 2.315 89 Q HA 0.380 nan 4.340 nan 0.000 0.273 89 Q C -2.405 173.608 176.000 0.023 0.000 1.053 89 Q CA -0.138 55.634 55.803 -0.052 0.000 0.817 89 Q CB 3.434 32.114 28.738 -0.096 0.000 1.326 89 Q HN 0.294 8.549 8.270 -0.025 0.000 0.423 90 D N 1.000 121.417 120.400 0.029 0.000 2.764 90 D HA 0.200 nan 4.640 nan 0.000 0.293 90 D C -1.636 174.696 176.300 0.053 0.000 1.287 90 D CA -0.288 53.768 54.000 0.093 0.000 0.768 90 D CB 2.282 43.187 40.800 0.175 0.000 1.288 90 D HN 0.049 8.414 8.370 -0.009 0.000 0.426 91 T N 1.880 116.481 114.554 0.078 0.000 2.907 91 T HA 0.179 nan 4.350 nan 0.000 0.298 91 T C -0.963 173.777 174.700 0.066 0.000 1.017 91 T CA 0.728 62.865 62.100 0.063 0.000 1.118 91 T CB 0.799 69.710 68.868 0.071 0.000 0.948 91 T HN 0.268 8.574 8.240 0.111 0.000 0.531 92 V N 3.169 123.114 119.914 0.051 0.000 2.531 92 V HA 0.357 nan 4.120 nan 0.000 0.301 92 V C -0.822 175.311 176.094 0.066 0.000 1.034 92 V CA -1.181 61.154 62.300 0.058 0.000 0.865 92 V CB 1.587 33.428 31.823 0.031 0.000 0.995 92 V HN 0.201 8.416 8.190 0.042 0.000 0.424 93 S N 8.336 124.085 115.700 0.082 0.000 2.475 93 S HA 0.378 nan 4.470 nan 0.000 0.298 93 S C -1.798 172.853 174.600 0.086 0.000 1.119 93 S CA -0.954 57.290 58.200 0.073 0.000 1.085 93 S CB 1.549 64.790 63.200 0.069 0.000 1.028 93 S HN 0.338 8.599 8.310 0.098 0.107 0.489 94 V N 4.011 123.970 119.914 0.074 0.000 2.482 94 V HA 0.323 nan 4.120 nan 0.000 0.295 94 V C -1.878 174.245 176.094 0.047 0.000 1.026 94 V CA -2.865 59.487 62.300 0.087 0.000 0.856 94 V CB 1.625 33.506 31.823 0.096 0.000 1.001 94 V HN 0.507 8.731 8.190 0.057 0.000 0.424 95 P HA 0.103 nan 4.420 nan 0.000 0.296 95 P C -1.387 175.956 177.300 0.072 0.000 1.295 95 P CA -0.769 62.371 63.100 0.066 0.000 0.754 95 P CB 1.043 32.770 31.700 0.045 0.000 1.311 96 c N 0.111 118.754 118.600 0.071 0.000 2.485 96 c HA 0.050 nan 4.570 nan 0.000 0.408 96 c C 0.344 174.459 174.090 0.042 0.000 1.034 96 c CA 0.195 56.561 56.329 0.061 0.000 1.267 96 c CB -2.764 39.775 42.510 0.049 0.000 1.703 96 c HN 0.272 8.543 8.230 0.069 0.000 0.530 97 Q N 0.000 119.826 119.800 0.043 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 97 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 97 Q HN 0.000 8.286 8.270 0.053 0.016 0.481