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 1s5f_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.104 62.100 0.006 0.000 1.349 1 T CB 0.000 nan 68.868 nan 0.000 0.612 2 P HA 0.506 nan 4.420 nan 0.000 0.275 2 P C -0.708 176.594 177.300 0.004 0.000 1.228 2 P CA -0.096 63.008 63.100 0.006 0.000 0.786 2 P CB 1.311 33.020 31.700 0.016 0.000 0.927 3 Q N 0.651 120.450 119.800 -0.001 0.000 2.247 3 Q HA 0.125 4.465 4.340 -0.000 0.000 0.211 3 Q C 0.345 176.341 176.000 -0.006 0.000 0.861 3 Q CA 0.066 55.867 55.803 -0.003 0.000 0.949 3 Q CB 0.391 29.126 28.738 -0.004 0.000 1.115 3 Q HN 0.613 nan 8.270 nan 0.000 0.507 4 N N -0.669 118.026 118.700 -0.008 0.000 2.825 4 N HA 0.150 4.889 4.740 -0.000 0.000 0.253 4 N C 0.144 175.642 175.510 -0.019 0.000 1.426 4 N CA -0.500 52.541 53.050 -0.014 0.000 0.851 4 N CB 1.114 39.592 38.487 -0.015 0.000 1.470 4 N HN -0.075 nan 8.380 nan 0.000 0.517 5 I N 0.581 121.134 120.570 -0.028 0.000 2.361 5 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 5 I C 1.675 177.766 176.117 -0.043 0.000 1.133 5 I CA 1.557 62.832 61.300 -0.043 0.000 1.413 5 I CB -0.007 37.960 38.000 -0.055 0.000 1.073 5 I HN 0.622 nan 8.210 nan 0.000 0.424 6 T N 0.423 114.956 114.554 -0.035 0.000 2.777 6 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 6 T C 1.394 176.081 174.700 -0.023 0.000 1.040 6 T CA 1.750 63.831 62.100 -0.032 0.000 1.141 6 T CB -0.281 68.570 68.868 -0.028 0.000 0.868 6 T HN 0.385 nan 8.240 nan 0.000 0.444 7 D N 0.756 121.146 120.400 -0.016 0.000 2.183 7 D HA 0.036 4.675 4.640 -0.000 0.000 0.203 7 D C 1.923 178.226 176.300 0.005 0.000 0.969 7 D CA 0.335 54.329 54.000 -0.009 0.000 0.842 7 D CB -0.353 40.442 40.800 -0.009 0.000 0.957 7 D HN 0.239 nan 8.370 nan 0.000 0.484 8 L N -0.257 120.974 121.223 0.013 0.000 2.201 8 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 8 L C 2.104 179.030 176.870 0.095 0.000 1.105 8 L CA 0.981 55.855 54.840 0.057 0.000 0.775 8 L CB -0.052 42.025 42.059 0.029 0.000 0.913 8 L HN 0.080 nan 8.230 nan 0.000 0.440 9 c N -0.415 118.194 118.600 0.015 0.000 2.450 9 c HA 0.018 4.588 4.570 -0.000 0.000 0.279 9 c C 2.940 177.054 174.090 0.040 0.000 1.335 9 c CA 0.682 57.008 56.329 -0.006 0.000 1.749 9 c CB -0.946 41.528 42.510 -0.060 0.000 1.963 9 c HN 0.684 nan 8.230 nan 0.000 0.501 10 A N -0.229 122.600 122.820 0.014 0.000 2.172 10 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 10 A C 1.907 179.461 177.584 -0.051 0.000 1.154 10 A CA 1.197 53.225 52.037 -0.016 0.000 0.701 10 A CB -0.494 18.491 19.000 -0.024 0.000 0.789 10 A HN 0.774 nan 8.150 nan 0.000 0.465 11 E N -1.771 118.409 120.200 -0.034 0.000 2.371 11 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 11 E C -0.705 175.634 176.600 -0.434 0.000 1.012 11 E CA 0.279 56.544 56.400 -0.225 0.000 0.860 11 E CB 0.057 29.590 29.700 -0.279 0.000 0.811 11 E HN 0.756 nan 8.360 nan 0.000 0.502 12 Y N -0.443 119.797 120.300 -0.100 0.000 2.468 12 Y HA 0.290 4.840 4.550 -0.000 0.000 0.342 12 Y C 0.014 175.870 175.900 -0.073 0.000 1.021 12 Y CA -1.016 57.058 58.100 -0.043 0.000 1.079 12 Y CB 1.043 39.552 38.460 0.081 0.000 1.226 12 Y HN -0.099 nan 8.280 nan 0.000 0.460 13 H N 1.928 121.159 119.070 0.269 0.000 2.615 13 H HA 0.206 4.762 4.556 -0.000 0.000 0.363 13 H C -0.163 175.327 175.328 0.269 0.000 1.148 13 H CA 0.092 56.259 56.048 0.199 0.000 1.401 13 H CB 0.386 30.235 29.762 0.146 0.000 1.461 13 H HN 0.587 nan 8.280 nan 0.000 0.588 14 N N 0.617 119.507 118.700 0.317 0.000 2.756 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 14 N C -0.833 174.821 175.510 0.240 0.000 1.062 14 N CA 1.159 54.364 53.050 0.259 0.000 0.696 14 N CB -1.542 37.110 38.487 0.276 0.000 0.946 14 N HN 0.774 nan 8.380 nan 0.000 0.548 15 T N -2.377 112.247 114.554 0.117 0.000 2.906 15 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 15 T C -0.346 174.346 174.700 -0.012 0.000 1.061 15 T CA -0.853 61.236 62.100 -0.018 0.000 1.000 15 T CB 3.240 72.022 68.868 -0.143 0.000 1.103 15 T HN 0.331 nan 8.240 nan 0.000 0.486 16 Q N 1.423 121.210 119.800 -0.021 0.000 2.391 16 Q HA 0.531 4.871 4.340 -0.000 0.000 0.279 16 Q C -1.634 174.364 176.000 -0.004 0.000 1.028 16 Q CA -1.188 54.606 55.803 -0.016 0.000 0.836 16 Q CB 1.707 30.436 28.738 -0.014 0.000 1.414 16 Q HN 0.599 nan 8.270 nan 0.000 0.397 17 I N 2.839 123.378 120.570 -0.051 0.000 2.474 17 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 17 I C 0.055 176.118 176.117 -0.090 0.000 1.048 17 I CA -0.094 61.181 61.300 -0.041 0.000 1.383 17 I CB 0.569 38.537 38.000 -0.054 0.000 1.412 17 I HN 0.650 nan 8.210 nan 0.000 0.531 18 H N 4.402 123.449 119.070 -0.039 0.000 2.481 18 H HA 0.321 4.877 4.556 -0.000 0.000 0.333 18 H C -0.485 174.782 175.328 -0.102 0.000 1.066 18 H CA -0.388 55.643 56.048 -0.029 0.000 1.209 18 H CB 1.749 31.519 29.762 0.014 0.000 1.445 18 H HN 0.421 nan 8.280 nan 0.000 0.488 19 T N 5.695 120.250 114.554 0.001 0.000 2.770 19 T HA 0.124 4.473 4.350 -0.000 0.000 0.297 19 T C 1.213 175.866 174.700 -0.078 0.000 0.997 19 T CA -0.590 61.481 62.100 -0.048 0.000 0.949 19 T CB 0.720 69.563 68.868 -0.041 0.000 0.941 19 T HN 0.280 nan 8.240 nan 0.000 0.457 20 L N 2.722 123.854 121.223 -0.153 0.000 2.269 20 L HA 0.285 4.624 4.340 -0.000 0.000 0.200 20 L C 1.124 177.927 176.870 -0.111 0.000 1.069 20 L CA 0.714 55.419 54.840 -0.225 0.000 0.804 20 L CB -1.589 40.138 42.059 -0.554 0.000 0.987 20 L HN 0.706 nan 8.230 nan 0.000 0.468 21 N N 1.213 119.869 118.700 -0.074 0.000 2.699 21 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 21 N C -0.635 174.886 175.510 0.019 0.000 0.993 21 N CA 0.694 53.733 53.050 -0.019 0.000 0.759 21 N CB -0.648 37.830 38.487 -0.014 0.000 0.906 21 N HN 0.361 nan 8.380 nan 0.000 0.541 22 D N -0.387 120.046 120.400 0.056 0.000 2.717 22 D HA 0.182 4.822 4.640 -0.000 0.000 0.223 22 D C -0.950 175.527 176.300 0.295 0.000 1.240 22 D CA -0.839 53.253 54.000 0.153 0.000 0.801 22 D CB 1.110 42.009 40.800 0.165 0.000 1.556 22 D HN 0.207 nan 8.370 nan 0.000 0.462 23 K N 1.913 122.468 120.400 0.259 0.000 2.219 23 K HA 0.358 4.678 4.320 -0.000 0.000 0.258 23 K C 0.098 176.890 176.600 0.320 0.000 1.008 23 K CA -0.461 55.978 56.287 0.254 0.000 0.928 23 K CB 0.774 33.355 32.500 0.136 0.000 0.983 23 K HN 0.403 nan 8.250 nan 0.000 0.484 24 I N 2.905 123.574 120.570 0.165 0.000 2.598 24 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 24 I C 0.982 177.176 176.117 0.129 0.000 1.140 24 I CA -0.148 61.069 61.300 -0.140 0.000 1.420 24 I CB 0.167 38.134 38.000 -0.055 0.000 1.387 24 I HN 0.678 nan 8.210 nan 0.000 0.553 25 F N 5.537 125.417 119.950 -0.117 0.000 2.206 25 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 25 F C 1.257 177.098 175.800 0.068 0.000 1.090 25 F CA 0.630 58.655 58.000 0.042 0.000 1.323 25 F CB 0.219 39.236 39.000 0.028 0.000 1.028 25 F HN 0.548 nan 8.300 nan 0.000 0.492 26 S N -1.793 113.805 115.700 -0.170 0.000 2.547 26 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 26 S C -1.646 172.696 174.600 -0.430 0.000 1.150 26 S CA -0.696 57.255 58.200 -0.415 0.000 0.850 26 S CB 1.481 64.504 63.200 -0.295 0.000 1.118 26 S HN 0.175 nan 8.310 nan 0.000 0.461 27 Y N 1.340 121.196 120.300 -0.740 0.000 2.326 27 Y HA 0.617 5.167 4.550 -0.000 0.000 0.329 27 Y C -0.725 174.981 175.900 -0.322 0.000 0.973 27 Y CA -0.104 57.691 58.100 -0.508 0.000 1.162 27 Y CB 1.861 39.948 38.460 -0.622 0.000 1.147 27 Y HN 0.894 nan 8.280 nan 0.000 0.456 28 T N 5.931 120.149 114.554 -0.561 0.000 2.925 28 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 28 T C -1.330 172.987 174.700 -0.638 0.000 1.021 28 T CA -0.745 61.091 62.100 -0.439 0.000 1.042 28 T CB 1.497 70.210 68.868 -0.259 0.000 1.037 28 T HN 0.689 nan 8.240 nan 0.000 0.481 29 E N 0.787 120.764 120.200 -0.372 0.000 2.335 29 E HA 0.486 4.836 4.350 -0.000 0.000 0.280 29 E C -1.737 174.789 176.600 -0.123 0.000 0.918 29 E CA -0.508 55.727 56.400 -0.275 0.000 0.765 29 E CB 1.710 31.323 29.700 -0.144 0.000 1.218 29 E HN 0.533 nan 8.360 nan 0.000 0.425 30 S N 3.619 119.266 115.700 -0.088 0.000 2.614 30 S HA 0.308 4.778 4.470 -0.000 0.000 0.288 30 S C -0.000 174.584 174.600 -0.026 0.000 1.137 30 S CA -0.677 57.493 58.200 -0.051 0.000 0.992 30 S CB 0.811 63.979 63.200 -0.053 0.000 1.026 30 S HN 0.549 nan 8.310 nan 0.000 0.486 31 L N 3.495 124.709 121.223 -0.014 0.000 2.628 31 L HA 0.720 5.060 4.340 -0.000 0.000 0.229 31 L C 0.802 177.668 176.870 -0.006 0.000 1.137 31 L CA -0.100 54.737 54.840 -0.005 0.000 0.909 31 L CB -0.490 41.570 42.059 0.001 0.000 1.137 31 L HN 0.556 nan 8.230 nan 0.000 0.470 32 A N 0.598 123.411 122.820 -0.012 0.000 2.445 32 A HA 0.518 4.838 4.320 -0.000 0.000 0.242 32 A C 1.630 179.209 177.584 -0.008 0.000 1.075 32 A CA 0.346 52.377 52.037 -0.010 0.000 0.777 32 A CB -0.522 18.470 19.000 -0.014 0.000 1.013 32 A HN 0.566 nan 8.150 nan 0.000 0.493 33 G N 1.831 110.627 108.800 -0.007 0.000 3.562 33 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.296 33 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.296 33 G C 0.849 175.745 174.900 -0.005 0.000 0.884 33 G CA 1.348 46.444 45.100 -0.006 0.000 0.739 33 G HN 0.781 nan 8.290 nan 0.000 1.278 34 K N 1.094 121.489 120.400 -0.007 0.000 2.446 34 K HA 0.177 4.497 4.320 -0.000 0.000 0.203 34 K C 0.757 177.353 176.600 -0.007 0.000 1.027 34 K CA -0.039 56.243 56.287 -0.007 0.000 1.166 34 K CB 0.650 33.144 32.500 -0.010 0.000 0.869 34 K HN 0.189 nan 8.250 nan 0.000 0.504 35 R N 1.342 121.837 120.500 -0.008 0.000 3.220 35 R HA 0.151 4.490 4.340 -0.000 0.000 0.324 35 R C -0.723 175.570 176.300 -0.011 0.000 1.283 35 R CA -0.252 55.841 56.100 -0.011 0.000 1.387 35 R CB -0.107 30.183 30.300 -0.017 0.000 1.413 35 R HN 0.122 nan 8.270 nan 0.000 0.610 36 E N 2.388 122.587 120.200 -0.002 0.000 1.861 36 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 36 E C 0.613 177.216 176.600 0.005 0.000 1.137 36 E CA 0.055 56.456 56.400 0.001 0.000 0.944 36 E CB 0.326 30.032 29.700 0.009 0.000 1.092 36 E HN 0.334 nan 8.360 nan 0.000 0.420 37 M N -0.816 118.775 119.600 -0.014 0.000 2.924 37 M HA 0.868 5.348 4.480 -0.000 0.000 0.271 37 M C -1.584 174.673 176.300 -0.072 0.000 1.280 37 M CA -1.302 53.987 55.300 -0.019 0.000 0.813 37 M CB 1.792 34.386 32.600 -0.010 0.000 1.658 37 M HN 0.122 nan 8.290 nan 0.000 0.467 38 A N 1.267 124.034 122.820 -0.088 0.000 2.449 38 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 38 A C -1.407 176.078 177.584 -0.166 0.000 1.048 38 A CA -0.721 51.183 52.037 -0.223 0.000 0.708 38 A CB 1.401 20.252 19.000 -0.249 0.000 1.274 38 A HN 0.800 nan 8.150 nan 0.000 0.410 39 I N 2.117 122.544 120.570 -0.238 0.000 2.530 39 I HA 0.601 4.771 4.170 -0.000 0.000 0.297 39 I C -0.603 175.418 176.117 -0.160 0.000 1.011 39 I CA -0.753 60.469 61.300 -0.131 0.000 1.107 39 I CB 2.018 39.953 38.000 -0.108 0.000 1.285 39 I HN 0.689 nan 8.210 nan 0.000 0.436 40 I N 1.581 122.129 120.570 -0.037 0.000 2.647 40 I HA 0.799 4.969 4.170 -0.000 0.000 0.295 40 I C -0.148 175.956 176.117 -0.020 0.000 1.078 40 I CA -0.334 60.932 61.300 -0.058 0.000 1.048 40 I CB 2.254 40.240 38.000 -0.024 0.000 1.239 40 I HN 0.603 nan 8.210 nan 0.000 0.421 41 T N 0.644 115.134 114.554 -0.107 0.000 2.926 41 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 41 T C -0.726 173.873 174.700 -0.169 0.000 1.054 41 T CA -0.533 61.563 62.100 -0.007 0.000 1.015 41 T CB 1.616 70.533 68.868 0.082 0.000 1.167 41 T HN 0.469 nan 8.240 nan 0.000 0.526 42 F N -0.969 119.101 119.950 0.200 0.000 2.654 42 F HA 0.684 5.211 4.527 -0.000 0.000 0.334 42 F C 1.938 177.757 175.800 0.032 0.000 1.078 42 F CA -0.900 57.217 58.000 0.196 0.000 0.986 42 F CB 0.882 39.986 39.000 0.174 0.000 1.362 42 F HN 0.781 nan 8.300 nan 0.000 0.498 43 K N 0.175 120.661 120.400 0.143 0.000 2.147 43 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 43 K C 1.064 177.582 176.600 -0.137 0.000 1.049 43 K CA 1.890 58.041 56.287 -0.225 0.000 0.936 43 K CB -1.335 31.084 32.500 -0.136 0.000 0.722 43 K HN 0.686 nan 8.250 nan 0.000 0.446 44 N N -0.623 118.083 118.700 0.009 0.000 2.571 44 N HA 0.105 4.844 4.740 -0.000 0.000 0.189 44 N C 1.353 176.859 175.510 -0.007 0.000 1.154 44 N CA 1.230 54.280 53.050 -0.001 0.000 0.907 44 N CB 0.042 38.544 38.487 0.025 0.000 0.977 44 N HN 0.733 nan 8.380 nan 0.000 0.449 45 G N -1.156 107.642 108.800 -0.003 0.000 2.241 45 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 45 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 45 G C 0.284 175.170 174.900 -0.023 0.000 0.998 45 G CA 0.214 45.304 45.100 -0.016 0.000 0.621 45 G HN 0.849 nan 8.290 nan 0.000 0.519 46 A N 0.593 123.413 122.820 0.001 0.000 2.546 46 A HA 0.561 4.881 4.320 -0.000 0.000 0.243 46 A C 0.645 178.078 177.584 -0.251 0.000 1.063 46 A CA 1.703 53.650 52.037 -0.149 0.000 0.757 46 A CB 0.166 19.143 19.000 -0.038 0.000 0.991 46 A HN 0.932 nan 8.150 nan 0.000 0.503 47 T N 2.115 116.280 114.554 -0.648 0.000 2.863 47 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 47 T C -0.981 173.165 174.700 -0.923 0.000 1.009 47 T CA -0.002 61.786 62.100 -0.521 0.000 0.989 47 T CB 0.737 69.443 68.868 -0.270 0.000 1.004 47 T HN 0.401 nan 8.240 nan 0.000 0.455 48 F N 1.293 121.257 119.950 0.023 0.000 2.608 48 F HA 0.460 4.986 4.527 -0.000 0.000 0.309 48 F C -0.147 175.676 175.800 0.037 0.000 1.103 48 F CA -1.158 56.867 58.000 0.043 0.000 0.954 48 F CB 2.037 41.082 39.000 0.074 0.000 1.267 48 F HN 0.508 nan 8.300 nan 0.000 0.444 49 Q N 0.738 120.682 119.800 0.239 0.000 2.301 49 Q HA 0.858 5.198 4.340 -0.000 0.000 0.267 49 Q C -1.725 174.372 176.000 0.161 0.000 1.035 49 Q CA -1.137 54.752 55.803 0.143 0.000 0.856 49 Q CB 2.569 31.369 28.738 0.105 0.000 1.337 49 Q HN 0.445 nan 8.270 nan 0.000 0.450 50 V N 2.034 122.012 119.914 0.107 0.000 2.370 50 V HA 0.196 4.316 4.120 -0.000 0.000 0.279 50 V C -0.082 176.074 176.094 0.105 0.000 1.029 50 V CA -0.592 61.776 62.300 0.112 0.000 0.870 50 V CB 0.977 32.848 31.823 0.081 0.000 0.984 50 V HN 0.797 nan 8.190 nan 0.000 0.451 51 E N 2.498 122.788 120.200 0.150 0.000 2.404 51 E HA 0.209 4.559 4.350 -0.000 0.000 0.261 51 E C -0.403 176.284 176.600 0.145 0.000 1.074 51 E CA -0.422 56.071 56.400 0.156 0.000 0.917 51 E CB 1.119 30.960 29.700 0.234 0.000 0.965 51 E HN 0.480 nan 8.360 nan 0.000 0.433 52 V N 4.508 124.478 119.914 0.093 0.000 2.599 52 V HA 0.005 4.125 4.120 -0.000 0.000 0.300 52 V C -2.022 174.147 176.094 0.125 0.000 1.034 52 V CA -1.106 61.237 62.300 0.071 0.000 1.115 52 V CB 0.122 31.959 31.823 0.024 0.000 0.934 52 V HN 0.603 nan 8.190 nan 0.000 0.485 53 P HA 0.296 nan 4.420 nan 0.000 0.263 53 P C 0.256 177.611 177.300 0.092 0.000 1.195 53 P CA 0.642 63.873 63.100 0.217 0.000 0.762 53 P CB 0.566 32.341 31.700 0.125 0.000 0.799 54 G N 0.794 109.604 108.800 0.017 0.000 2.782 54 G HA2 0.359 4.319 3.960 -0.000 0.000 0.304 54 G HA3 0.359 4.319 3.960 -0.000 0.000 0.304 54 G C 0.589 175.398 174.900 -0.151 0.000 1.315 54 G CA -0.165 44.864 45.100 -0.117 0.000 0.791 54 G HN 0.304 nan 8.290 nan 0.000 0.519 55 S N -0.608 115.003 115.700 -0.149 0.000 2.522 55 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 55 S C 1.800 176.316 174.600 -0.141 0.000 0.986 55 S CA 1.389 59.526 58.200 -0.106 0.000 0.929 55 S CB -0.065 63.088 63.200 -0.077 0.000 0.769 55 S HN 0.709 nan 8.310 nan 0.000 0.529 56 Q N 0.933 120.571 119.800 -0.270 0.000 2.488 56 Q HA 0.011 4.350 4.340 -0.000 0.000 0.211 56 Q C -0.395 175.481 176.000 -0.207 0.000 0.967 56 Q CA 0.709 56.334 55.803 -0.298 0.000 0.926 56 Q CB -0.554 27.918 28.738 -0.443 0.000 0.992 56 Q HN 0.787 nan 8.270 nan 0.000 0.506 57 H N 1.095 120.120 119.070 -0.075 0.000 2.489 57 H HA 0.431 4.987 4.556 -0.000 0.000 0.343 57 H C 0.158 175.477 175.328 -0.015 0.000 1.086 57 H CA -1.113 54.905 56.048 -0.050 0.000 1.198 57 H CB 1.556 31.295 29.762 -0.039 0.000 1.490 57 H HN 0.207 nan 8.280 nan 0.000 0.504 58 I N -0.868 119.781 120.570 0.132 0.000 3.138 58 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 58 I C 0.435 176.596 176.117 0.072 0.000 1.148 58 I CA -0.373 60.977 61.300 0.084 0.000 1.315 58 I CB 0.782 38.827 38.000 0.076 0.000 1.426 58 I HN 0.498 nan 8.210 nan 0.000 0.615 59 D N 0.885 121.316 120.400 0.052 0.000 2.224 59 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 59 D C 2.277 178.597 176.300 0.033 0.000 0.965 59 D CA 1.731 55.755 54.000 0.041 0.000 0.852 59 D CB 0.062 40.881 40.800 0.032 0.000 0.947 59 D HN 0.765 nan 8.370 nan 0.000 0.494 60 S N -0.389 115.332 115.700 0.036 0.000 2.447 60 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 60 S C 1.734 176.346 174.600 0.020 0.000 1.006 60 S CA 0.567 58.785 58.200 0.030 0.000 0.957 60 S CB -0.282 62.941 63.200 0.037 0.000 0.773 60 S HN 0.288 nan 8.310 nan 0.000 0.507 61 Q N 1.048 120.857 119.800 0.015 0.000 2.297 61 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 61 Q C 2.642 178.610 176.000 -0.054 0.000 0.962 61 Q CA 1.319 57.103 55.803 -0.030 0.000 0.879 61 Q CB -0.607 28.085 28.738 -0.077 0.000 0.947 61 Q HN 0.863 nan 8.270 nan 0.000 0.462 62 K N 1.539 121.929 120.400 -0.016 0.000 2.020 62 K HA -0.260 4.059 4.320 -0.000 0.000 0.212 62 K C 2.154 178.749 176.600 -0.008 0.000 1.050 62 K CA 2.265 58.549 56.287 -0.005 0.000 0.929 62 K CB -1.561 nan 32.500 nan 0.000 0.714 62 K HN 0.360 nan 8.250 nan 0.000 0.443 63 K N 0.255 120.655 120.400 -0.001 0.000 2.097 63 K HA 0.380 4.700 4.320 -0.000 0.000 0.205 63 K C 2.621 179.220 176.600 -0.002 0.000 1.050 63 K CA 1.656 57.944 56.287 0.003 0.000 0.938 63 K CB -1.041 nan 32.500 nan 0.000 0.718 63 K HN 0.851 nan 8.250 nan 0.000 0.442 64 A N 0.435 123.249 122.820 -0.010 0.000 2.066 64 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 64 A C 2.333 179.907 177.584 -0.016 0.000 1.157 64 A CA 1.200 53.230 52.037 -0.011 0.000 0.670 64 A CB -0.315 18.678 19.000 -0.012 0.000 0.804 64 A HN 0.497 nan 8.150 nan 0.000 0.453 65 I N -0.510 120.040 120.570 -0.033 0.000 2.233 65 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 65 I C 2.240 178.361 176.117 0.007 0.000 1.093 65 I CA 0.900 62.183 61.300 -0.028 0.000 1.380 65 I CB -0.218 37.743 38.000 -0.065 0.000 1.067 65 I HN 0.211 nan 8.210 nan 0.000 0.413 66 E N 0.664 120.869 120.200 0.009 0.000 2.153 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 66 E C 2.096 178.711 176.600 0.026 0.000 0.988 66 E CA 0.996 57.410 56.400 0.022 0.000 0.811 66 E CB -0.436 29.275 29.700 0.019 0.000 0.746 66 E HN 0.440 nan 8.360 nan 0.000 0.466 67 R N 0.090 120.601 120.500 0.017 0.000 2.092 67 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 67 R C 2.233 178.548 176.300 0.025 0.000 1.119 67 R CA 1.313 57.423 56.100 0.017 0.000 0.970 67 R CB -0.160 30.146 30.300 0.009 0.000 0.864 67 R HN 0.060 nan 8.270 nan 0.000 0.440 68 M N 1.190 120.807 119.600 0.027 0.000 2.229 68 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 68 M C 1.535 177.877 176.300 0.070 0.000 1.063 68 M CA 1.761 57.084 55.300 0.038 0.000 1.114 68 M CB 0.110 32.730 32.600 0.033 0.000 1.387 68 M HN 0.018 nan 8.290 nan 0.000 0.420 69 K N -0.432 120.016 120.400 0.081 0.000 2.155 69 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 69 K C 1.504 178.179 176.600 0.126 0.000 1.052 69 K CA 1.214 57.583 56.287 0.137 0.000 0.948 69 K CB -0.233 32.340 32.500 0.121 0.000 0.728 69 K HN 0.362 nan 8.250 nan 0.000 0.448 70 D N 0.407 120.846 120.400 0.065 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 70 D C 1.755 178.061 176.300 0.010 0.000 0.984 70 D CA 1.300 55.317 54.000 0.028 0.000 0.834 70 D CB -0.137 40.674 40.800 0.018 0.000 0.955 70 D HN 0.110 nan 8.370 nan 0.000 0.465 71 T N 0.951 115.521 114.554 0.026 0.000 2.857 71 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 71 T C 2.226 176.942 174.700 0.027 0.000 1.048 71 T CA 0.391 62.503 62.100 0.020 0.000 1.139 71 T CB -0.043 68.840 68.868 0.024 0.000 0.874 71 T HN 0.092 nan 8.240 nan 0.000 0.455 72 L N 0.457 121.718 121.223 0.064 0.000 2.109 72 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 72 L C 2.913 179.772 176.870 -0.018 0.000 1.086 72 L CA 1.001 55.902 54.840 0.101 0.000 0.760 72 L CB -0.434 41.761 42.059 0.227 0.000 0.910 72 L HN 0.096 nan 8.230 nan 0.000 0.437 73 R N 0.823 121.203 120.500 -0.201 0.000 2.073 73 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 73 R C 2.305 178.467 176.300 -0.231 0.000 1.134 73 R CA 1.751 57.503 56.100 -0.580 0.000 0.952 73 R CB -0.355 29.595 30.300 -0.583 0.000 0.850 73 R HN 0.356 nan 8.270 nan 0.000 0.433 74 I N 0.621 121.120 120.570 -0.118 0.000 2.439 74 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 74 I C 2.123 178.213 176.117 -0.045 0.000 1.139 74 I CA 1.253 62.510 61.300 -0.071 0.000 1.438 74 I CB -0.081 37.890 38.000 -0.047 0.000 1.085 74 I HN 0.220 nan 8.210 nan 0.000 0.427 75 A N 0.177 122.990 122.820 -0.013 0.000 1.898 75 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 75 A C 2.227 179.823 177.584 0.020 0.000 1.181 75 A CA 1.707 53.753 52.037 0.015 0.000 0.620 75 A CB -1.140 17.891 19.000 0.051 0.000 0.819 75 A HN 0.643 nan 8.150 nan 0.000 0.442 76 Y N 0.348 120.593 120.300 -0.093 0.000 2.145 76 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 76 Y C 1.681 177.522 175.900 -0.097 0.000 1.145 76 Y CA 1.804 59.844 58.100 -0.100 0.000 1.148 76 Y CB -0.226 38.146 38.460 -0.146 0.000 0.981 76 Y HN 0.183 nan 8.280 nan 0.000 0.507 77 L N -0.008 121.085 121.223 -0.218 0.000 2.591 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 77 L C 1.405 178.158 176.870 -0.195 0.000 1.133 77 L CA 1.134 55.816 54.840 -0.262 0.000 0.880 77 L CB -0.314 41.674 42.059 -0.119 0.000 1.033 77 L HN 0.391 nan 8.230 nan 0.000 0.450 78 T N -5.714 108.747 114.554 -0.155 0.000 3.043 78 T HA 0.137 4.487 4.350 -0.000 0.000 0.272 78 T C 0.565 175.206 174.700 -0.099 0.000 0.990 78 T CA -0.331 61.705 62.100 -0.107 0.000 0.897 78 T CB 0.234 69.063 68.868 -0.064 0.000 1.111 78 T HN 0.282 nan 8.240 nan 0.000 0.529 79 E N 0.785 120.905 120.200 -0.134 0.000 2.476 79 E HA -0.175 4.174 4.350 -0.000 0.000 0.251 79 E C 0.277 176.867 176.600 -0.016 0.000 1.130 79 E CA 0.203 56.552 56.400 -0.085 0.000 0.736 79 E CB -2.194 27.456 29.700 -0.083 0.000 1.298 79 E HN 0.849 nan 8.360 nan 0.000 0.400 80 A N 1.485 124.303 122.820 -0.002 0.000 2.524 80 A HA 0.108 4.428 4.320 -0.000 0.000 0.250 80 A C 0.559 178.180 177.584 0.062 0.000 1.078 80 A CA 0.196 52.247 52.037 0.024 0.000 0.761 80 A CB 0.392 19.404 19.000 0.021 0.000 1.012 80 A HN 0.213 nan 8.150 nan 0.000 0.500 81 K N 2.156 122.589 120.400 0.056 0.000 2.419 81 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 81 K C -0.074 176.572 176.600 0.075 0.000 1.056 81 K CA 0.062 56.394 56.287 0.074 0.000 1.035 81 K CB 0.243 32.772 32.500 0.047 0.000 0.921 81 K HN 0.656 nan 8.250 nan 0.000 0.472 82 V N 3.236 123.220 119.914 0.116 0.000 2.439 82 V HA 0.151 4.270 4.120 -0.000 0.000 0.282 82 V C 0.919 177.024 176.094 0.017 0.000 1.039 82 V CA -0.158 62.194 62.300 0.086 0.000 0.913 82 V CB 1.582 33.502 31.823 0.162 0.000 0.983 82 V HN 0.966 nan 8.190 nan 0.000 0.460 83 E N 4.731 124.926 120.200 -0.009 0.000 2.024 83 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 83 E C 0.284 176.844 176.600 -0.066 0.000 0.974 83 E CA 0.780 57.160 56.400 -0.032 0.000 0.810 83 E CB 0.350 30.036 29.700 -0.024 0.000 0.775 83 E HN 0.824 nan 8.360 nan 0.000 0.453 84 K N -0.308 120.049 120.400 -0.072 0.000 2.480 84 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 84 K C -1.177 175.346 176.600 -0.130 0.000 0.990 84 K CA -0.622 55.607 56.287 -0.096 0.000 0.857 84 K CB 2.220 34.678 32.500 -0.069 0.000 1.384 84 K HN -0.019 nan 8.250 nan 0.000 0.446 85 L N 1.239 122.359 121.223 -0.172 0.000 2.376 85 L HA 0.402 4.741 4.340 -0.000 0.000 0.275 85 L C -0.780 176.006 176.870 -0.140 0.000 0.987 85 L CA -0.990 53.717 54.840 -0.221 0.000 0.828 85 L CB 1.846 43.618 42.059 -0.479 0.000 1.249 85 L HN 0.695 nan 8.230 nan 0.000 0.409 86 c N 5.477 123.986 118.600 -0.152 0.000 2.499 86 c HA 0.668 5.238 4.570 -0.000 0.000 0.386 86 c C 0.511 174.457 174.090 -0.241 0.000 1.293 86 c CA -0.306 55.920 56.329 -0.172 0.000 1.884 86 c CB -0.213 42.165 42.510 -0.221 0.000 2.509 86 c HN 0.642 nan 8.230 nan 0.000 0.566 87 V N 4.588 124.402 119.914 -0.166 0.000 3.158 87 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 87 V C -1.128 174.834 176.094 -0.221 0.000 1.181 87 V CA -0.938 61.286 62.300 -0.127 0.000 1.054 87 V CB 1.812 33.755 31.823 0.201 0.000 1.085 87 V HN 0.892 nan 8.190 nan 0.000 0.446 88 W N 2.748 124.065 121.300 0.029 0.000 2.314 88 W HA 0.379 5.038 4.660 -0.000 0.000 0.310 88 W C 0.464 176.886 176.519 -0.162 0.000 1.075 88 W CA -0.236 57.095 57.345 -0.024 0.000 1.253 88 W CB 1.520 30.985 29.460 0.008 0.000 1.238 88 W HN 1.020 nan 8.180 nan 0.000 0.440 89 N N 1.048 119.699 118.700 -0.081 0.000 2.461 89 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 89 N C 0.492 175.909 175.510 -0.155 0.000 1.134 89 N CA 0.407 53.173 53.050 -0.472 0.000 0.878 89 N CB -0.304 37.986 38.487 -0.328 0.000 0.972 89 N HN 0.221 nan 8.380 nan 0.000 0.456 90 N N -0.709 118.002 118.700 0.019 0.000 2.389 90 N HA 0.147 4.887 4.740 -0.000 0.000 0.237 90 N C -0.437 175.099 175.510 0.043 0.000 1.148 90 N CA -0.006 53.068 53.050 0.041 0.000 0.854 90 N CB -0.281 38.239 38.487 0.055 0.000 1.115 90 N HN 0.461 nan 8.380 nan 0.000 0.492 91 K N -1.131 119.306 120.400 0.063 0.000 2.536 91 K HA 0.720 5.040 4.320 -0.000 0.000 0.269 91 K C -1.071 175.619 176.600 0.149 0.000 0.965 91 K CA -0.724 55.614 56.287 0.085 0.000 0.860 91 K CB 0.957 33.507 32.500 0.083 0.000 1.423 91 K HN 0.129 nan 8.250 nan 0.000 0.438 92 T N 3.994 118.618 114.554 0.117 0.000 2.840 92 T HA 0.612 4.961 4.350 -0.000 0.000 0.287 92 T C -2.188 172.555 174.700 0.072 0.000 0.991 92 T CA -0.977 61.193 62.100 0.116 0.000 0.964 92 T CB 1.424 70.338 68.868 0.076 0.000 0.954 92 T HN 0.708 nan 8.240 nan 0.000 0.438 93 P HA 0.140 nan 4.420 nan 0.000 0.272 93 P C -0.283 177.154 177.300 0.229 0.000 1.254 93 P CA -0.465 62.680 63.100 0.076 0.000 0.795 93 P CB 0.453 32.133 31.700 -0.033 0.000 1.022 94 H N -0.725 118.394 119.070 0.082 0.000 3.004 94 H HA 0.231 4.787 4.556 -0.000 0.000 0.316 94 H C 0.348 175.849 175.328 0.288 0.000 1.014 94 H CA -0.619 55.558 56.048 0.216 0.000 1.454 94 H CB 0.451 30.380 29.762 0.278 0.000 1.472 94 H HN 0.463 nan 8.280 nan 0.000 0.571 95 A N 5.545 128.607 122.820 0.404 0.000 2.347 95 A HA 0.209 4.529 4.320 -0.000 0.000 0.287 95 A C 0.413 178.234 177.584 0.395 0.000 1.199 95 A CA -0.588 51.694 52.037 0.408 0.000 0.851 95 A CB -0.220 19.053 19.000 0.454 0.000 1.118 95 A HN 0.697 nan 8.150 nan 0.000 0.525 96 I N 2.404 123.130 120.570 0.261 0.000 2.741 96 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 96 I C 1.396 177.545 176.117 0.053 0.000 1.192 96 I CA 0.521 61.875 61.300 0.089 0.000 1.426 96 I CB 1.048 39.081 38.000 0.056 0.000 1.367 96 I HN 0.777 nan 8.210 nan 0.000 0.563 97 A N 5.369 128.019 122.820 -0.284 0.000 2.085 97 A HA 0.725 5.044 4.320 -0.000 0.000 0.208 97 A C 0.786 178.180 177.584 -0.315 0.000 1.191 97 A CA 0.808 52.510 52.037 -0.558 0.000 0.799 97 A CB 0.260 18.378 19.000 -1.470 0.000 0.877 97 A HN 0.799 nan 8.150 nan 0.000 0.473 98 A N -1.238 121.438 122.820 -0.241 0.000 2.566 98 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 98 A C -1.507 176.003 177.584 -0.123 0.000 1.071 98 A CA -0.169 51.774 52.037 -0.157 0.000 0.658 98 A CB 0.420 19.321 19.000 -0.165 0.000 1.285 98 A HN 0.775 nan 8.150 nan 0.000 0.427 99 I N 0.550 121.071 120.570 -0.082 0.000 2.722 99 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 99 I C -0.450 175.640 176.117 -0.044 0.000 1.161 99 I CA -0.130 61.132 61.300 -0.063 0.000 1.032 99 I CB 2.282 40.263 38.000 -0.032 0.000 1.244 99 I HN 1.046 nan 8.210 nan 0.000 0.421 100 S N 6.920 122.596 115.700 -0.040 0.000 2.570 100 S HA 0.817 5.286 4.470 -0.000 0.000 0.286 100 S C -0.900 173.692 174.600 -0.013 0.000 1.099 100 S CA -0.894 57.291 58.200 -0.026 0.000 0.913 100 S CB 2.137 65.319 63.200 -0.031 0.000 1.085 100 S HN 0.610 nan 8.310 nan 0.000 0.480 101 M N 1.578 121.175 119.600 -0.005 0.000 2.324 101 M HA 0.720 5.200 4.480 -0.000 0.000 0.288 101 M C -0.600 175.700 176.300 0.001 0.000 1.097 101 M CA -0.536 54.767 55.300 0.005 0.000 0.928 101 M CB 2.354 34.961 32.600 0.013 0.000 1.648 101 M HN 1.015 nan 8.290 nan 0.000 0.460 102 A N 0.000 122.821 122.820 0.002 0.000 2.254 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 102 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 102 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486