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 1n3n_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.173 176.117 0.093 0.000 1.063 1 I CA 0.000 61.323 61.300 0.039 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 Q N 3.977 123.845 119.800 0.114 0.000 2.814 2 Q HA 0.658 4.998 4.340 -0.000 0.000 0.283 2 Q C -1.566 174.542 176.000 0.181 0.000 1.071 2 Q CA -1.123 54.804 55.803 0.207 0.000 0.849 2 Q CB 2.472 31.332 28.738 0.203 0.000 1.437 2 Q HN 0.353 nan 8.270 nan 0.000 0.492 3 K N 0.863 121.414 120.400 0.252 0.000 2.656 3 K HA 0.252 4.572 4.320 -0.000 0.000 0.253 3 K C -1.572 175.125 176.600 0.162 0.000 1.002 3 K CA -0.321 56.072 56.287 0.178 0.000 0.880 3 K CB 2.098 34.693 32.500 0.158 0.000 1.232 3 K HN 0.500 nan 8.250 nan 0.000 0.456 4 T N 5.507 120.131 114.554 0.117 0.000 2.793 4 T HA 0.062 4.412 4.350 -0.000 0.000 0.289 4 T C -2.128 172.605 174.700 0.054 0.000 0.956 4 T CA -0.674 61.474 62.100 0.080 0.000 1.177 4 T CB -0.099 68.812 68.868 0.072 0.000 0.897 4 T HN 0.278 nan 8.240 nan 0.000 0.533 5 P HA -0.005 nan 4.420 nan 0.000 0.261 5 P C -0.550 176.768 177.300 0.030 0.000 1.183 5 P CA -0.198 62.913 63.100 0.018 0.000 0.761 5 P CB 0.568 32.150 31.700 -0.198 0.000 0.785 6 Q N 3.306 123.143 119.800 0.062 0.000 2.322 6 Q HA 0.421 4.761 4.340 -0.000 0.000 0.256 6 Q C 0.442 176.470 176.000 0.047 0.000 0.960 6 Q CA -0.382 55.451 55.803 0.050 0.000 0.934 6 Q CB 1.003 29.772 28.738 0.052 0.000 1.200 6 Q HN 0.494 nan 8.270 nan 0.000 0.435 7 I N 1.241 121.844 120.570 0.055 0.000 2.566 7 I HA 0.348 4.518 4.170 -0.000 0.000 0.303 7 I C 0.309 176.511 176.117 0.143 0.000 0.983 7 I CA -0.644 60.702 61.300 0.077 0.000 1.235 7 I CB 1.129 39.156 38.000 0.044 0.000 1.386 7 I HN 0.282 nan 8.210 nan 0.000 0.494 8 Q N 3.315 123.247 119.800 0.220 0.000 2.280 8 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 8 Q C -1.785 174.447 176.000 0.386 0.000 0.964 8 Q CA -0.463 55.531 55.803 0.318 0.000 0.844 8 Q CB 3.255 32.225 28.738 0.386 0.000 1.334 8 Q HN 0.427 nan 8.270 nan 0.000 0.423 9 V N 3.915 124.036 119.914 0.346 0.000 2.513 9 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 9 V C -1.100 175.219 176.094 0.375 0.000 1.035 9 V CA -0.592 61.832 62.300 0.205 0.000 0.889 9 V CB 1.010 32.928 31.823 0.158 0.000 0.988 9 V HN 0.736 nan 8.190 nan 0.000 0.440 10 Y N 1.170 121.475 120.300 0.007 0.000 2.573 10 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 10 Y C -0.279 175.538 175.900 -0.138 0.000 1.170 10 Y CA -1.233 56.916 58.100 0.081 0.000 1.078 10 Y CB 0.579 39.108 38.460 0.114 0.000 1.341 10 Y HN 0.615 nan 8.280 nan 0.000 0.459 11 S N 2.099 117.825 115.700 0.045 0.000 2.592 11 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 11 S C 0.994 175.604 174.600 0.016 0.000 1.326 11 S CA -0.196 57.966 58.200 -0.064 0.000 1.024 11 S CB 1.952 65.284 63.200 0.220 0.000 0.921 11 S HN 1.063 nan 8.310 nan 0.000 0.527 12 R N 1.110 121.536 120.500 -0.123 0.000 2.064 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 12 R C 0.378 176.552 176.300 -0.211 0.000 1.144 12 R CA 1.154 57.108 56.100 -0.243 0.000 0.932 12 R CB -0.381 29.611 30.300 -0.513 0.000 0.833 12 R HN 0.820 nan 8.270 nan 0.000 0.429 13 H N 0.096 119.211 119.070 0.075 0.000 2.495 13 H HA 0.295 4.851 4.556 -0.000 0.000 0.350 13 H C -2.163 173.232 175.328 0.110 0.000 1.202 13 H CA -2.698 53.394 56.048 0.073 0.000 1.322 13 H CB 0.378 30.167 29.762 0.046 0.000 1.544 13 H HN 0.153 nan 8.280 nan 0.000 0.565 14 P HA -0.009 nan 4.420 nan 0.000 0.262 14 P C -2.282 175.136 177.300 0.195 0.000 1.182 14 P CA -0.644 62.566 63.100 0.185 0.000 0.761 14 P CB -0.185 31.591 31.700 0.127 0.000 0.795 15 P HA 0.054 nan 4.420 nan 0.000 0.271 15 P C -0.549 176.838 177.300 0.146 0.000 1.220 15 P CA 0.426 63.682 63.100 0.260 0.000 0.768 15 P CB 0.790 32.773 31.700 0.472 0.000 0.848 16 E N 3.470 123.721 120.200 0.086 0.000 2.580 16 E HA 0.114 4.464 4.350 -0.000 0.000 0.248 16 E C -0.555 176.055 176.600 0.018 0.000 1.018 16 E CA -0.652 55.775 56.400 0.045 0.000 0.775 16 E CB 0.338 30.054 29.700 0.026 0.000 1.378 16 E HN 0.334 nan 8.360 nan 0.000 0.401 17 N N 2.157 120.878 118.700 0.035 0.000 2.131 17 N HA -0.139 4.601 4.740 -0.000 0.000 0.276 17 N C 0.983 176.493 175.510 -0.000 0.000 1.295 17 N CA 2.007 55.072 53.050 0.024 0.000 0.818 17 N CB 0.890 39.400 38.487 0.038 0.000 1.049 17 N HN 0.948 nan 8.380 nan 0.000 0.484 18 G N 1.488 110.277 108.800 -0.019 0.000 2.317 18 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.227 18 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.227 18 G C 0.218 175.096 174.900 -0.036 0.000 1.042 18 G CA 0.370 45.459 45.100 -0.019 0.000 0.623 18 G HN 0.652 nan 8.290 nan 0.000 0.509 19 K N 1.798 122.170 120.400 -0.047 0.000 2.143 19 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 19 K C -2.223 174.322 176.600 -0.092 0.000 1.001 19 K CA -1.942 54.315 56.287 -0.050 0.000 0.915 19 K CB 1.504 33.985 32.500 -0.032 0.000 1.047 19 K HN 0.081 nan 8.250 nan 0.000 0.458 20 P HA 0.110 nan 4.420 nan 0.000 0.274 20 P C -0.725 176.543 177.300 -0.054 0.000 1.264 20 P CA -0.310 62.745 63.100 -0.074 0.000 0.795 20 P CB 0.524 32.214 31.700 -0.017 0.000 1.064 21 N N -1.221 117.484 118.700 0.009 0.000 3.428 21 N HA 0.246 4.986 4.740 -0.000 0.000 0.332 21 N C -2.099 173.552 175.510 0.234 0.000 1.452 21 N CA -0.201 52.935 53.050 0.143 0.000 0.865 21 N CB 0.526 39.067 38.487 0.089 0.000 1.871 21 N HN 0.041 nan 8.380 nan 0.000 0.474 22 I N 2.115 122.809 120.570 0.206 0.000 2.569 22 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 22 I C -0.760 175.176 176.117 -0.302 0.000 1.088 22 I CA -0.471 60.826 61.300 -0.005 0.000 1.047 22 I CB 1.566 39.495 38.000 -0.118 0.000 1.237 22 I HN 0.479 nan 8.210 nan 0.000 0.421 23 L N 7.434 128.242 121.223 -0.691 0.000 2.287 23 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 23 L C -0.530 175.946 176.870 -0.658 0.000 1.022 23 L CA -0.004 54.183 54.840 -1.088 0.000 0.814 23 L CB 0.649 41.622 42.059 -1.811 0.000 1.217 23 L HN 0.415 nan 8.230 nan 0.000 0.420 24 N N 3.674 121.941 118.700 -0.721 0.000 2.430 24 N HA 0.344 5.084 4.740 -0.000 0.000 0.292 24 N C -1.241 173.948 175.510 -0.536 0.000 1.051 24 N CA -0.329 52.351 53.050 -0.616 0.000 0.917 24 N CB 1.848 39.785 38.487 -0.916 0.000 1.164 24 N HN 0.593 nan 8.380 nan 0.000 0.484 25 c N 3.863 122.331 118.600 -0.220 0.000 2.293 25 c HA 0.384 4.954 4.570 -0.000 0.000 0.323 25 c C -0.858 173.309 174.090 0.129 0.000 1.240 25 c CA -0.745 55.546 56.329 -0.064 0.000 1.497 25 c CB -1.466 41.005 42.510 -0.065 0.000 2.171 25 c HN 0.651 nan 8.230 nan 0.000 0.465 26 Y N 6.296 126.660 120.300 0.108 0.000 2.504 26 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 26 Y C -0.279 175.734 175.900 0.189 0.000 0.974 26 Y CA -0.483 57.740 58.100 0.205 0.000 1.232 26 Y CB 0.788 39.460 38.460 0.353 0.000 1.108 26 Y HN 0.551 nan 8.280 nan 0.000 0.509 27 V N 6.165 126.091 119.914 0.020 0.000 2.407 27 V HA 0.606 4.726 4.120 -0.000 0.000 0.278 27 V C 0.236 176.362 176.094 0.054 0.000 1.037 27 V CA -0.062 62.236 62.300 -0.004 0.000 0.900 27 V CB 0.995 32.782 31.823 -0.061 0.000 0.983 27 V HN 0.843 nan 8.190 nan 0.000 0.459 28 T N 1.248 115.849 114.554 0.078 0.000 2.681 28 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 28 T C -0.033 174.793 174.700 0.212 0.000 1.157 28 T CA -0.311 61.860 62.100 0.118 0.000 1.025 28 T CB 1.673 70.412 68.868 -0.216 0.000 1.441 28 T HN 0.417 nan 8.240 nan 0.000 0.504 29 Q N -0.928 118.920 119.800 0.080 0.000 2.406 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.236 29 Q C -0.334 175.745 176.000 0.132 0.000 0.799 29 Q CA 1.525 57.371 55.803 0.071 0.000 1.286 29 Q CB -2.437 26.343 28.738 0.070 0.000 1.615 29 Q HN 0.716 nan 8.270 nan 0.000 0.621 30 F N -1.631 118.352 119.950 0.055 0.000 2.457 30 F HA 0.821 5.348 4.527 0.000 0.000 0.330 30 F C 0.059 176.005 175.800 0.245 0.000 1.069 30 F CA -0.803 57.198 58.000 0.001 0.000 1.009 30 F CB 1.216 40.040 39.000 -0.295 0.000 1.276 30 F HN 0.097 nan 8.300 nan 0.000 0.492 31 H N -0.070 119.207 119.070 0.345 0.000 3.120 31 H HA 0.307 4.863 4.556 -0.000 0.000 0.314 31 H C -3.118 172.472 175.328 0.437 0.000 1.151 31 H CA -1.450 54.821 56.048 0.372 0.000 1.404 31 H CB 2.166 32.073 29.762 0.242 0.000 2.031 31 H HN 0.539 nan 8.280 nan 0.000 0.513 32 P HA 0.051 nan 4.420 nan 0.000 0.271 32 P C -2.267 175.003 177.300 -0.050 0.000 1.244 32 P CA -1.112 61.769 63.100 -0.365 0.000 0.793 32 P CB 0.510 32.094 31.700 -0.194 0.000 0.984 33 P HA -0.090 nan 4.420 nan 0.000 0.222 33 P C 0.655 178.019 177.300 0.107 0.000 1.147 33 P CA 1.076 63.912 63.100 -0.439 0.000 0.790 33 P CB -0.444 30.486 31.700 -1.282 0.000 0.780 34 H N 0.279 119.315 119.070 -0.057 0.000 3.046 34 H HA 0.250 4.805 4.556 -0.000 0.000 0.303 34 H C -0.414 174.944 175.328 0.049 0.000 1.002 34 H CA -0.174 55.855 56.048 -0.032 0.000 1.460 34 H CB -0.156 29.552 29.762 -0.090 0.000 1.493 34 H HN 0.007 nan 8.280 nan 0.000 0.559 35 I N 4.764 125.432 120.570 0.163 0.000 2.752 35 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 35 I C -1.331 174.731 176.117 -0.091 0.000 1.219 35 I CA -0.700 60.551 61.300 -0.083 0.000 1.030 35 I CB 2.233 40.034 38.000 -0.333 0.000 1.259 35 I HN 0.673 nan 8.210 nan 0.000 0.423 36 E N 7.630 127.740 120.200 -0.149 0.000 2.158 36 E HA 0.537 4.887 4.350 -0.000 0.000 0.271 36 E C -1.176 175.362 176.600 -0.104 0.000 0.911 36 E CA -0.655 55.687 56.400 -0.096 0.000 0.767 36 E CB 2.821 32.459 29.700 -0.102 0.000 1.120 36 E HN 0.417 nan 8.360 nan 0.000 0.405 37 I N 2.791 123.314 120.570 -0.079 0.000 2.468 37 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 37 I C -0.505 175.572 176.117 -0.066 0.000 1.038 37 I CA -0.373 60.878 61.300 -0.082 0.000 1.083 37 I CB 1.595 39.547 38.000 -0.079 0.000 1.223 37 I HN 0.318 nan 8.210 nan 0.000 0.443 38 Q N 6.359 126.118 119.800 -0.068 0.000 2.309 38 Q HA 0.639 4.979 4.340 -0.000 0.000 0.264 38 Q C -0.923 175.036 176.000 -0.067 0.000 1.008 38 Q CA -0.715 55.051 55.803 -0.061 0.000 0.853 38 Q CB 3.152 31.858 28.738 -0.053 0.000 1.314 38 Q HN 0.527 nan 8.270 nan 0.000 0.448 39 M N 3.387 122.949 119.600 -0.063 0.000 2.294 39 M HA 0.480 4.960 4.480 -0.000 0.000 0.335 39 M C -1.111 175.173 176.300 -0.026 0.000 1.079 39 M CA -0.508 54.753 55.300 -0.064 0.000 0.982 39 M CB 1.207 33.750 32.600 -0.095 0.000 1.651 39 M HN 0.413 nan 8.290 nan 0.000 0.437 40 L N 2.379 123.599 121.223 -0.005 0.000 2.319 40 L HA 0.664 5.004 4.340 -0.000 0.000 0.267 40 L C -0.341 176.583 176.870 0.091 0.000 1.011 40 L CA -0.900 53.953 54.840 0.022 0.000 0.818 40 L CB 1.937 43.982 42.059 -0.023 0.000 1.316 40 L HN 0.597 nan 8.230 nan 0.000 0.432 41 K N 2.024 122.434 120.400 0.016 0.000 2.656 41 K HA 0.270 4.590 4.320 -0.000 0.000 0.241 41 K C -0.823 175.700 176.600 -0.129 0.000 0.967 41 K CA -0.423 55.773 56.287 -0.151 0.000 0.946 41 K CB 0.571 33.039 32.500 -0.054 0.000 1.164 41 K HN 0.711 nan 8.250 nan 0.000 0.459 42 N N 3.024 121.643 118.700 -0.134 0.000 2.758 42 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 42 N C 0.554 176.064 175.510 -0.001 0.000 1.076 42 N CA 1.471 54.491 53.050 -0.050 0.000 0.696 42 N CB -1.242 37.206 38.487 -0.065 0.000 0.979 42 N HN 1.119 nan 8.380 nan 0.000 0.550 43 G N -0.638 108.174 108.800 0.020 0.000 2.304 43 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.252 43 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.252 43 G C 0.036 174.940 174.900 0.006 0.000 1.014 43 G CA 1.076 46.191 45.100 0.026 0.000 0.619 43 G HN 0.803 nan 8.290 nan 0.000 0.525 44 K N 0.981 121.380 120.400 -0.001 0.000 2.143 44 K HA 0.595 4.915 4.320 -0.000 0.000 0.272 44 K C 0.122 176.722 176.600 -0.000 0.000 1.001 44 K CA -0.697 55.590 56.287 -0.001 0.000 0.915 44 K CB 1.708 34.208 32.500 0.000 0.000 1.047 44 K HN 0.207 nan 8.250 nan 0.000 0.458 45 K N 4.008 124.406 120.400 -0.003 0.000 2.350 45 K HA 0.104 4.424 4.320 -0.000 0.000 0.279 45 K C -0.473 176.128 176.600 0.002 0.000 1.027 45 K CA -0.391 55.892 56.287 -0.006 0.000 0.969 45 K CB 0.433 32.925 32.500 -0.013 0.000 0.954 45 K HN 0.611 nan 8.250 nan 0.000 0.474 46 I N 7.799 128.371 120.570 0.003 0.000 2.371 46 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 46 I C -1.048 175.063 176.117 -0.011 0.000 1.028 46 I CA -2.005 59.301 61.300 0.010 0.000 1.345 46 I CB 1.228 39.239 38.000 0.018 0.000 1.407 46 I HN 0.719 nan 8.210 nan 0.000 0.501 47 P HA -0.135 nan 4.420 nan 0.000 0.199 47 P C 0.036 177.319 177.300 -0.029 0.000 1.146 47 P CA 0.969 64.061 63.100 -0.015 0.000 0.905 47 P CB 0.140 31.837 31.700 -0.005 0.000 0.737 48 K N 0.597 120.980 120.400 -0.029 0.000 2.095 48 K HA 0.269 4.588 4.320 -0.000 0.000 0.258 48 K C -0.606 175.944 176.600 -0.082 0.000 1.120 48 K CA -0.097 56.162 56.287 -0.047 0.000 1.026 48 K CB -0.288 32.192 32.500 -0.034 0.000 1.256 48 K HN 0.002 nan 8.250 nan 0.000 0.360 49 V N 4.092 123.947 119.914 -0.099 0.000 2.370 49 V HA 0.086 4.206 4.120 -0.000 0.000 0.283 49 V C 0.162 176.139 176.094 -0.195 0.000 1.023 49 V CA -0.917 61.291 62.300 -0.154 0.000 0.857 49 V CB 1.432 33.183 31.823 -0.121 0.000 0.985 49 V HN 0.531 nan 8.190 nan 0.000 0.443 50 E N 4.163 124.149 120.200 -0.356 0.000 2.344 50 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 50 E C -0.552 175.908 176.600 -0.232 0.000 1.021 50 E CA -0.245 55.931 56.400 -0.372 0.000 0.887 50 E CB 1.309 30.540 29.700 -0.781 0.000 0.997 50 E HN 0.461 nan 8.360 nan 0.000 0.429 51 M N 2.135 121.682 119.600 -0.089 0.000 2.190 51 M HA 0.124 4.604 4.480 -0.000 0.000 0.312 51 M C -0.126 176.200 176.300 0.042 0.000 0.990 51 M CA -0.431 54.863 55.300 -0.011 0.000 0.927 51 M CB 1.479 34.072 32.600 -0.011 0.000 1.571 51 M HN 0.466 nan 8.290 nan 0.000 0.427 52 S N 2.438 118.196 115.700 0.096 0.000 2.612 52 S HA 0.297 4.767 4.470 -0.000 0.000 0.253 52 S C -0.200 174.444 174.600 0.073 0.000 1.346 52 S CA -0.436 57.830 58.200 0.110 0.000 0.976 52 S CB 0.349 63.650 63.200 0.169 0.000 0.949 52 S HN 0.678 nan 8.310 nan 0.000 0.584 53 D N 0.635 121.070 120.400 0.057 0.000 2.229 53 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 53 D C 0.135 176.443 176.300 0.013 0.000 1.027 53 D CA -0.402 53.619 54.000 0.035 0.000 0.923 53 D CB 1.043 41.862 40.800 0.031 0.000 1.174 53 D HN 0.708 nan 8.370 nan 0.000 0.443 54 M N 1.719 121.338 119.600 0.032 0.000 2.453 54 M HA -0.116 4.364 4.480 -0.000 0.000 0.420 54 M C -0.812 175.514 176.300 0.044 0.000 1.649 54 M CA 1.055 56.392 55.300 0.062 0.000 0.937 54 M CB -0.260 32.388 32.600 0.081 0.000 2.111 54 M HN 0.175 nan 8.290 nan 0.000 0.497 55 S N 4.982 120.622 115.700 -0.099 0.000 2.661 55 S HA 0.926 5.396 4.470 -0.000 0.000 0.285 55 S C -1.116 173.353 174.600 -0.218 0.000 1.138 55 S CA -0.725 57.318 58.200 -0.263 0.000 0.855 55 S CB 1.923 64.768 63.200 -0.591 0.000 1.136 55 S HN 0.712 nan 8.310 nan 0.000 0.484 56 F N -1.101 118.700 119.950 -0.249 0.000 2.686 56 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 56 F C -0.805 174.982 175.800 -0.022 0.000 1.128 56 F CA -0.774 57.051 58.000 -0.291 0.000 0.946 56 F CB 0.748 39.219 39.000 -0.882 0.000 1.336 56 F HN 0.455 nan 8.300 nan 0.000 0.457 57 S N 0.678 116.545 115.700 0.278 0.000 2.689 57 S HA 0.397 4.867 4.470 -0.000 0.000 0.306 57 S C 0.521 175.137 174.600 0.026 0.000 1.104 57 S CA -1.046 57.206 58.200 0.087 0.000 0.973 57 S CB 1.918 65.137 63.200 0.031 0.000 1.121 57 S HN 0.751 nan 8.310 nan 0.000 0.523 58 K N 1.417 121.736 120.400 -0.136 0.000 2.163 58 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 58 K C 1.065 177.399 176.600 -0.443 0.000 1.048 58 K CA 2.013 58.120 56.287 -0.301 0.000 0.928 58 K CB -0.377 31.989 32.500 -0.224 0.000 0.716 58 K HN 0.713 nan 8.250 nan 0.000 0.459 59 D N -1.107 119.148 120.400 -0.241 0.000 2.324 59 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 59 D C -0.228 176.039 176.300 -0.055 0.000 1.095 59 D CA 0.096 53.975 54.000 -0.202 0.000 0.871 59 D CB -0.618 40.140 40.800 -0.070 0.000 0.906 59 D HN 0.506 nan 8.370 nan 0.000 0.522 60 W N 0.412 121.682 121.300 -0.049 0.000 2.303 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.267 60 W C 0.175 176.450 176.519 -0.407 0.000 1.054 60 W CA 0.284 57.464 57.345 -0.275 0.000 0.501 60 W CB -2.388 26.917 29.460 -0.259 0.000 2.076 60 W HN 0.212 nan 8.180 nan 0.000 1.317 61 S N 0.071 115.742 115.700 -0.049 0.000 2.525 61 S HA 0.778 5.248 4.470 -0.000 0.000 0.290 61 S C -0.256 174.158 174.600 -0.311 0.000 1.152 61 S CA -0.958 57.167 58.200 -0.125 0.000 1.072 61 S CB 1.312 64.500 63.200 -0.019 0.000 1.027 61 S HN 0.068 nan 8.310 nan 0.000 0.500 62 F N 1.316 121.073 119.950 -0.321 0.000 2.375 62 F HA 0.615 5.142 4.527 0.000 0.000 0.313 62 F C 0.176 175.540 175.800 -0.727 0.000 1.176 62 F CA -0.483 57.209 58.000 -0.512 0.000 1.142 62 F CB 0.688 39.280 39.000 -0.679 0.000 1.275 62 F HN 0.806 nan 8.300 nan 0.000 0.544 63 Y N -1.128 119.064 120.300 -0.179 0.000 2.565 63 Y HA 0.760 5.309 4.550 -0.000 0.000 0.330 63 Y C -1.875 174.185 175.900 0.268 0.000 1.150 63 Y CA -1.864 56.274 58.100 0.064 0.000 1.055 63 Y CB 0.743 39.165 38.460 -0.063 0.000 1.337 63 Y HN 0.451 nan 8.280 nan 0.000 0.457 64 I N 3.339 124.176 120.570 0.445 0.000 2.828 64 I HA 0.507 4.677 4.170 -0.000 0.000 0.302 64 I C -1.649 174.683 176.117 0.357 0.000 1.101 64 I CA -1.241 60.247 61.300 0.313 0.000 1.031 64 I CB 2.509 40.657 38.000 0.246 0.000 1.231 64 I HN 0.657 nan 8.210 nan 0.000 0.427 65 L N 4.745 126.168 121.223 0.333 0.000 2.377 65 L HA 0.746 5.086 4.340 -0.000 0.000 0.270 65 L C -0.565 176.434 176.870 0.215 0.000 0.991 65 L CA -0.170 54.883 54.840 0.354 0.000 0.851 65 L CB 1.160 43.460 42.059 0.402 0.000 1.218 65 L HN 0.641 nan 8.230 nan 0.000 0.420 66 A N 3.831 126.730 122.820 0.132 0.000 2.301 66 A HA 0.794 5.114 4.320 -0.000 0.000 0.312 66 A C -0.941 176.652 177.584 0.014 0.000 1.182 66 A CA -0.102 51.950 52.037 0.025 0.000 0.826 66 A CB 0.285 19.270 19.000 -0.024 0.000 1.134 66 A HN 1.017 nan 8.150 nan 0.000 0.501 67 H N -1.087 117.921 119.070 -0.103 0.000 2.990 67 H HA 0.887 5.443 4.556 0.000 0.000 0.343 67 H C -0.695 174.536 175.328 -0.162 0.000 1.270 67 H CA -0.127 55.813 56.048 -0.180 0.000 1.118 67 H CB 1.659 31.318 29.762 -0.172 0.000 1.861 67 H HN 0.722 nan 8.280 nan 0.000 0.544 68 T N -0.365 114.136 114.554 -0.089 0.000 2.827 68 T HA 0.247 4.597 4.350 -0.000 0.000 0.328 68 T C -1.443 173.226 174.700 -0.053 0.000 1.598 68 T CA -0.849 61.189 62.100 -0.103 0.000 1.043 68 T CB 1.343 70.119 68.868 -0.154 0.000 1.447 68 T HN 0.776 nan 8.240 nan 0.000 0.491 69 E N 1.461 121.676 120.200 0.025 0.000 2.373 69 E HA 0.594 4.944 4.350 -0.000 0.000 0.263 69 E C -0.656 176.052 176.600 0.180 0.000 1.073 69 E CA -0.310 56.150 56.400 0.101 0.000 0.894 69 E CB 0.658 30.408 29.700 0.084 0.000 1.008 69 E HN 0.469 nan 8.360 nan 0.000 0.420 70 F N -1.875 117.992 119.950 -0.139 0.000 2.829 70 F HA 0.391 4.918 4.527 -0.000 0.000 0.319 70 F C -1.758 173.966 175.800 -0.127 0.000 1.153 70 F CA -1.150 56.748 58.000 -0.170 0.000 0.912 70 F CB 0.886 39.602 39.000 -0.473 0.000 1.292 70 F HN 0.174 nan 8.300 nan 0.000 0.447 71 T N 3.763 118.063 114.554 -0.423 0.000 2.985 71 T HA 0.452 4.802 4.350 -0.000 0.000 0.315 71 T C -2.998 171.496 174.700 -0.343 0.000 1.001 71 T CA -1.054 60.765 62.100 -0.469 0.000 1.016 71 T CB 1.554 70.332 68.868 -0.151 0.000 0.993 71 T HN 0.598 nan 8.240 nan 0.000 0.454 72 P HA 0.112 nan 4.420 nan 0.000 0.263 72 P C 0.231 177.634 177.300 0.172 0.000 1.195 72 P CA 0.072 63.230 63.100 0.097 0.000 0.762 72 P CB 0.634 32.512 31.700 0.296 0.000 0.799 73 T N 0.094 114.806 114.554 0.263 0.000 2.855 73 T HA 0.327 4.677 4.350 -0.000 0.000 0.275 73 T C 0.905 175.689 174.700 0.140 0.000 1.022 73 T CA -0.386 61.805 62.100 0.151 0.000 0.977 73 T CB 0.931 69.869 68.868 0.118 0.000 1.559 73 T HN 0.301 nan 8.240 nan 0.000 0.600 74 E N -0.539 119.712 120.200 0.084 0.000 2.473 74 E HA 0.163 4.513 4.350 -0.000 0.000 0.204 74 E C 1.318 177.946 176.600 0.047 0.000 0.994 74 E CA 0.231 56.666 56.400 0.057 0.000 0.945 74 E CB 0.463 30.182 29.700 0.032 0.000 0.990 74 E HN 0.776 nan 8.360 nan 0.000 0.493 75 T N -0.816 113.768 114.554 0.050 0.000 2.959 75 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 75 T C 0.302 175.020 174.700 0.029 0.000 1.003 75 T CA -0.403 61.715 62.100 0.030 0.000 0.950 75 T CB 0.262 69.139 68.868 0.016 0.000 1.090 75 T HN -0.110 nan 8.240 nan 0.000 0.503 76 D N 2.915 123.335 120.400 0.034 0.000 2.458 76 D HA 0.132 4.772 4.640 -0.000 0.000 0.243 76 D C -0.017 176.282 176.300 -0.001 0.000 1.146 76 D CA 0.711 54.679 54.000 -0.054 0.000 0.877 76 D CB 1.169 41.870 40.800 -0.165 0.000 1.176 76 D HN 0.054 nan 8.370 nan 0.000 0.461 77 T N 3.628 118.163 114.554 -0.030 0.000 3.262 77 T HA 0.181 4.531 4.350 -0.000 0.000 0.374 77 T C -0.514 174.289 174.700 0.171 0.000 1.504 77 T CA -0.581 61.606 62.100 0.146 0.000 1.158 77 T CB -0.808 68.167 68.868 0.178 0.000 1.157 77 T HN 0.097 nan 8.240 nan 0.000 0.644 78 Y N 2.328 122.839 120.300 0.352 0.000 2.425 78 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 78 Y C 0.803 176.818 175.900 0.192 0.000 1.157 78 Y CA -0.030 58.217 58.100 0.245 0.000 1.372 78 Y CB 0.700 39.308 38.460 0.247 0.000 1.253 78 Y HN 0.709 nan 8.280 nan 0.000 0.536 79 A N 1.323 124.238 122.820 0.159 0.000 2.588 79 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 79 A C -1.780 175.743 177.584 -0.101 0.000 1.136 79 A CA -0.727 51.260 52.037 -0.082 0.000 0.681 79 A CB 1.233 19.912 19.000 -0.534 0.000 1.282 79 A HN 0.760 nan 8.150 nan 0.000 0.421 80 c N 0.446 118.958 118.600 -0.148 0.000 2.481 80 c HA 0.814 5.384 4.570 -0.000 0.000 0.324 80 c C -0.271 173.745 174.090 -0.123 0.000 1.170 80 c CA -0.436 55.827 56.329 -0.110 0.000 1.361 80 c CB 0.479 42.945 42.510 -0.074 0.000 1.977 80 c HN 0.925 nan 8.230 nan 0.000 0.459 81 R N 4.432 124.868 120.500 -0.107 0.000 2.445 81 R HA 0.799 5.139 4.340 -0.000 0.000 0.308 81 R C -1.678 174.572 176.300 -0.082 0.000 0.961 81 R CA -0.371 55.673 56.100 -0.094 0.000 0.862 81 R CB 1.517 31.766 30.300 -0.085 0.000 1.144 81 R HN 0.610 nan 8.270 nan 0.000 0.447 82 V N 5.212 125.078 119.914 -0.079 0.000 2.376 82 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 82 V C -0.283 175.763 176.094 -0.080 0.000 1.015 82 V CA -0.736 61.507 62.300 -0.096 0.000 0.834 82 V CB 1.453 33.206 31.823 -0.117 0.000 1.001 82 V HN 0.716 nan 8.190 nan 0.000 0.428 83 K N 3.909 124.257 120.400 -0.088 0.000 2.118 83 K HA 0.664 4.983 4.320 -0.000 0.000 0.267 83 K C -0.969 175.594 176.600 -0.062 0.000 0.991 83 K CA -0.389 55.852 56.287 -0.077 0.000 0.916 83 K CB 1.035 33.477 32.500 -0.097 0.000 1.041 83 K HN 0.883 nan 8.250 nan 0.000 0.455 84 H N 0.876 119.845 119.070 -0.168 0.000 3.081 84 H HA 0.087 4.643 4.556 -0.000 0.000 0.322 84 H C -0.440 174.823 175.328 -0.109 0.000 1.266 84 H CA -0.489 55.452 56.048 -0.178 0.000 1.279 84 H CB 1.223 30.878 29.762 -0.178 0.000 1.954 84 H HN 0.760 nan 8.280 nan 0.000 0.530 85 D N 1.488 121.405 120.400 -0.805 0.000 2.182 85 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 85 D C 1.744 177.959 176.300 -0.140 0.000 0.986 85 D CA 1.798 55.550 54.000 -0.412 0.000 0.847 85 D CB -0.059 40.501 40.800 -0.399 0.000 0.942 85 D HN 0.519 nan 8.370 nan 0.000 0.467 86 S N -0.454 115.301 115.700 0.091 0.000 2.547 86 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 86 S C 0.935 175.623 174.600 0.146 0.000 0.980 86 S CA 0.255 58.596 58.200 0.236 0.000 0.941 86 S CB -0.194 63.244 63.200 0.397 0.000 0.763 86 S HN 0.130 nan 8.310 nan 0.000 0.532 87 M N 0.009 119.674 119.600 0.107 0.000 2.464 87 M HA 0.643 5.123 4.480 -0.000 0.000 0.308 87 M C 0.837 177.145 176.300 0.014 0.000 1.127 87 M CA -0.387 54.948 55.300 0.057 0.000 0.913 87 M CB 2.141 34.776 32.600 0.058 0.000 1.689 87 M HN 0.021 nan 8.290 nan 0.000 0.445 88 A N 0.994 123.820 122.820 0.011 0.000 1.935 88 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 88 A C 0.564 178.143 177.584 -0.007 0.000 1.178 88 A CA 1.336 53.371 52.037 -0.003 0.000 0.640 88 A CB 0.116 19.118 19.000 0.003 0.000 0.825 88 A HN 0.764 nan 8.150 nan 0.000 0.447 89 E N -0.751 119.449 120.200 0.001 0.000 2.256 89 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 89 E C -2.657 173.942 176.600 -0.002 0.000 0.892 89 E CA -2.358 54.041 56.400 -0.002 0.000 0.775 89 E CB 1.419 31.122 29.700 0.005 0.000 1.207 89 E HN 0.049 nan 8.360 nan 0.000 0.420 90 P HA 0.038 nan 4.420 nan 0.000 0.272 90 P C -1.215 176.080 177.300 -0.008 0.000 1.239 90 P CA 0.124 63.214 63.100 -0.018 0.000 0.807 90 P CB 0.362 32.046 31.700 -0.026 0.000 0.951 91 K N -0.190 120.199 120.400 -0.018 0.000 2.507 91 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 91 K C -1.427 175.155 176.600 -0.030 0.000 0.943 91 K CA -0.363 55.919 56.287 -0.008 0.000 0.794 91 K CB 1.077 33.576 32.500 -0.002 0.000 1.188 91 K HN 0.281 nan 8.250 nan 0.000 0.428 92 T N 2.640 117.177 114.554 -0.029 0.000 2.829 92 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 92 T C -1.162 173.487 174.700 -0.085 0.000 0.999 92 T CA -0.749 61.286 62.100 -0.108 0.000 0.983 92 T CB 1.410 70.175 68.868 -0.172 0.000 0.968 92 T HN 0.439 nan 8.240 nan 0.000 0.446 93 V N 1.749 121.584 119.914 -0.131 0.000 2.638 93 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 93 V C -1.744 174.317 176.094 -0.054 0.000 1.052 93 V CA -1.027 61.276 62.300 0.004 0.000 0.885 93 V CB 1.002 32.870 31.823 0.075 0.000 0.999 93 V HN 0.775 nan 8.190 nan 0.000 0.424 94 Y N 3.876 124.251 120.300 0.124 0.000 2.301 94 Y HA 0.505 5.055 4.550 -0.000 0.000 0.325 94 Y C 0.330 176.382 175.900 0.254 0.000 1.203 94 Y CA 0.004 58.209 58.100 0.174 0.000 1.255 94 Y CB 0.825 39.364 38.460 0.131 0.000 1.232 94 Y HN 0.946 nan 8.280 nan 0.000 0.501 95 W N 3.884 125.323 121.300 0.232 0.000 2.089 95 W HA 0.237 4.897 4.660 -0.000 0.000 0.355 95 W C -0.621 176.019 176.519 0.202 0.000 1.305 95 W CA -0.180 57.277 57.345 0.187 0.000 1.281 95 W CB 0.454 30.030 29.460 0.194 0.000 1.183 95 W HN 0.495 nan 8.180 nan 0.000 0.604 96 D N 3.418 123.592 120.400 -0.377 0.000 2.354 96 D HA 0.066 4.705 4.640 -0.000 0.000 0.230 96 D C 1.216 177.165 176.300 -0.586 0.000 1.361 96 D CA -0.442 53.279 54.000 -0.465 0.000 0.992 96 D CB 0.781 41.530 40.800 -0.084 0.000 1.409 96 D HN 0.623 nan 8.370 nan 0.000 0.573 97 R N 1.881 121.827 120.500 -0.923 0.000 2.226 97 R HA -0.148 4.192 4.340 -0.000 0.000 0.246 97 R C 0.002 176.252 176.300 -0.083 0.000 1.161 97 R CA 1.216 57.071 56.100 -0.408 0.000 0.997 97 R CB -0.003 30.065 30.300 -0.387 0.000 0.870 97 R HN 0.128 nan 8.270 nan 0.000 0.465 98 D N -0.078 120.260 120.400 -0.104 0.000 2.333 98 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 98 D C 0.755 177.064 176.300 0.016 0.000 0.984 98 D CA 0.639 54.624 54.000 -0.026 0.000 0.873 98 D CB 0.194 40.971 40.800 -0.039 0.000 0.935 98 D HN 0.189 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.619 119.600 0.032 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.344 55.300 0.073 0.000 0.988 99 M CB 0.000 32.650 32.600 0.084 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411