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 1b3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DAYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 Q N 0.730 120.508 119.800 -0.036 0.000 2.373 2 Q HA 0.445 4.786 4.340 0.002 0.000 0.255 2 Q C -0.361 175.599 176.000 -0.068 0.000 0.980 2 Q CA -0.290 55.486 55.803 -0.045 0.000 0.882 2 Q CB 0.725 29.445 28.738 -0.030 0.000 1.249 2 Q HN 0.728 nan 8.270 nan 0.000 0.438 3 V N 5.569 125.431 119.914 -0.086 0.000 2.557 3 V HA -0.022 4.099 4.120 0.002 0.000 0.301 3 V C 0.361 176.393 176.094 -0.103 0.000 1.026 3 V CA 0.718 62.944 62.300 -0.122 0.000 1.137 3 V CB -0.255 31.489 31.823 -0.131 0.000 0.917 3 V HN 0.566 nan 8.190 nan 0.000 0.484 4 I N 6.100 126.596 120.570 -0.123 0.000 2.359 4 I HA 0.402 4.574 4.170 0.002 0.000 0.284 4 I C 0.382 176.471 176.117 -0.046 0.000 1.018 4 I CA -0.206 61.052 61.300 -0.070 0.000 1.173 4 I CB 1.034 38.991 38.000 -0.072 0.000 1.326 4 I HN 0.803 nan 8.210 nan 0.000 0.462 5 N N 3.436 122.116 118.700 -0.034 0.000 2.301 5 N HA 0.027 4.768 4.740 0.002 0.000 0.247 5 N C -0.325 175.154 175.510 -0.051 0.000 1.347 5 N CA -0.387 52.661 53.050 -0.003 0.000 0.844 5 N CB 0.363 38.790 38.487 -0.101 0.000 1.332 5 N HN 0.507 nan 8.380 nan 0.000 0.494 6 T N -2.660 111.866 114.554 -0.047 0.000 2.929 6 T HA 0.475 4.826 4.350 0.002 0.000 0.284 6 T C 1.026 175.699 174.700 -0.045 0.000 1.014 6 T CA -0.599 61.446 62.100 -0.091 0.000 1.051 6 T CB 0.751 69.619 68.868 0.001 0.000 1.028 6 T HN -0.130 nan 8.240 nan 0.000 0.485 7 F N 0.945 120.935 119.950 0.067 0.000 2.063 7 F HA -0.138 4.391 4.527 0.003 0.000 0.298 7 F C 2.405 178.245 175.800 0.067 0.000 1.109 7 F CA 1.778 59.819 58.000 0.068 0.000 1.212 7 F CB -0.611 38.422 39.000 0.056 0.000 0.973 7 F HN 0.613 nan 8.300 nan 0.000 0.480 8 D N -0.350 120.204 120.400 0.257 0.000 2.117 8 D HA -0.097 4.544 4.640 0.002 0.000 0.198 8 D C 2.513 178.892 176.300 0.131 0.000 0.982 8 D CA 1.491 55.587 54.000 0.162 0.000 0.828 8 D CB -0.827 40.046 40.800 0.122 0.000 0.967 8 D HN 0.362 nan 8.370 nan 0.000 0.464 9 G N 0.998 109.868 108.800 0.117 0.000 2.421 9 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 9 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 9 G C 1.895 176.884 174.900 0.147 0.000 1.171 9 G CA 0.828 45.998 45.100 0.118 0.000 0.775 9 G HN 0.213 nan 8.290 nan 0.000 0.543 10 V N 1.576 121.561 119.914 0.119 0.000 2.358 10 V HA -0.088 4.033 4.120 0.002 0.000 0.246 10 V C 3.319 179.484 176.094 0.119 0.000 1.047 10 V CA 1.936 64.295 62.300 0.099 0.000 1.035 10 V CB -0.969 30.879 31.823 0.042 0.000 0.658 10 V HN 0.474 nan 8.190 nan 0.000 0.452 11 A N 0.163 123.066 122.820 0.138 0.000 1.883 11 A HA -0.263 4.058 4.320 0.002 0.000 0.217 11 A C 2.019 179.663 177.584 0.101 0.000 1.186 11 A CA 2.103 54.222 52.037 0.137 0.000 0.624 11 A CB -0.689 18.404 19.000 0.156 0.000 0.822 11 A HN 0.540 nan 8.150 nan 0.000 0.444 12 D N -1.561 118.895 120.400 0.095 0.000 2.092 12 D HA -0.180 4.461 4.640 0.002 0.000 0.193 12 D C 1.739 178.043 176.300 0.007 0.000 0.994 12 D CA 1.645 55.667 54.000 0.036 0.000 0.828 12 D CB -0.562 40.266 40.800 0.048 0.000 0.963 12 D HN 0.564 nan 8.370 nan 0.000 0.450 13 Y N 1.281 121.580 120.300 -0.001 0.000 2.128 13 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 13 Y C 2.416 178.304 175.900 -0.020 0.000 1.154 13 Y CA 1.275 59.415 58.100 0.067 0.000 1.149 13 Y CB -0.408 38.135 38.460 0.138 0.000 0.976 13 Y HN -0.077 nan 8.280 nan 0.000 0.505 14 L N -0.391 120.922 121.223 0.150 0.000 2.012 14 L HA -0.311 4.030 4.340 0.002 0.000 0.210 14 L C 2.491 179.253 176.870 -0.180 0.000 1.073 14 L CA 1.816 56.657 54.840 0.001 0.000 0.748 14 L CB -0.597 41.472 42.059 0.015 0.000 0.891 14 L HN 0.307 nan 8.230 nan 0.000 0.431 15 Q N -1.131 118.596 119.800 -0.121 0.000 2.172 15 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 15 Q C 2.147 177.907 176.000 -0.401 0.000 0.964 15 Q CA 1.776 57.469 55.803 -0.184 0.000 0.855 15 Q CB -0.074 28.630 28.738 -0.058 0.000 0.918 15 Q HN 0.523 nan 8.270 nan 0.000 0.444 16 T N -0.185 114.067 114.554 -0.503 0.000 2.851 16 T HA -0.083 4.268 4.350 0.002 0.000 0.262 16 T C 0.892 174.990 174.700 -1.004 0.000 1.043 16 T CA 1.101 62.711 62.100 -0.818 0.000 1.140 16 T CB -0.104 68.119 68.868 -1.074 0.000 0.872 16 T HN 0.293 nan 8.240 nan 0.000 0.446 17 Y N -0.535 119.465 120.300 -0.499 0.000 2.467 17 Y HA 0.362 4.913 4.550 0.002 0.000 0.250 17 Y C 0.606 176.306 175.900 -0.334 0.000 1.155 17 Y CA -1.044 56.783 58.100 -0.454 0.000 1.249 17 Y CB -0.542 37.599 38.460 -0.532 0.000 1.146 17 Y HN 0.375 nan 8.280 nan 0.000 0.524 18 H N 0.799 119.587 119.070 -0.470 0.000 2.770 18 H HA -0.196 4.361 4.556 0.002 0.000 0.309 18 H C -0.195 175.032 175.328 -0.168 0.000 1.206 18 H CA 0.717 56.294 56.048 -0.784 0.000 1.147 18 H CB -1.176 28.216 29.762 -0.616 0.000 1.422 18 H HN 0.483 nan 8.280 nan 0.000 0.420 19 K N -0.945 119.519 120.400 0.107 0.000 2.658 19 K HA 0.558 4.880 4.320 0.002 0.000 0.293 19 K C -1.330 175.406 176.600 0.227 0.000 1.026 19 K CA -1.097 55.331 56.287 0.235 0.000 0.871 19 K CB 1.525 34.164 32.500 0.232 0.000 1.524 19 K HN -0.004 nan 8.250 nan 0.000 0.400 20 L N 1.390 122.693 121.223 0.133 0.000 2.399 20 L HA 0.446 4.788 4.340 0.002 0.000 0.266 20 L C -2.107 174.767 176.870 0.008 0.000 1.114 20 L CA -2.064 52.774 54.840 -0.004 0.000 0.804 20 L CB 0.977 42.966 42.059 -0.116 0.000 1.146 20 L HN 0.551 nan 8.230 nan 0.000 0.451 21 P HA -0.045 nan 4.420 nan 0.000 0.269 21 P C -0.230 176.996 177.300 -0.124 0.000 1.211 21 P CA -0.094 62.619 63.100 -0.646 0.000 0.781 21 P CB 0.451 31.797 31.700 -0.589 0.000 0.877 22 D N 0.595 120.914 120.400 -0.135 0.000 2.265 22 D HA -0.132 4.509 4.640 0.002 0.000 0.208 22 D C 1.093 177.349 176.300 -0.074 0.000 0.977 22 D CA 1.022 54.992 54.000 -0.051 0.000 0.871 22 D CB -0.480 40.291 40.800 -0.048 0.000 0.925 22 D HN 0.520 nan 8.370 nan 0.000 0.485 23 N N -0.022 118.579 118.700 -0.166 0.000 2.413 23 N HA -0.136 4.605 4.740 0.002 0.000 0.207 23 N C -0.553 174.702 175.510 -0.423 0.000 1.206 23 N CA 0.023 52.907 53.050 -0.277 0.000 0.832 23 N CB -0.207 38.075 38.487 -0.342 0.000 1.037 23 N HN 0.141 nan 8.380 nan 0.000 0.467 24 Y N 1.238 121.494 120.300 -0.073 0.000 2.352 24 Y HA 0.535 5.086 4.550 0.002 0.000 0.339 24 Y C 0.421 176.300 175.900 -0.036 0.000 0.992 24 Y CA -1.162 56.905 58.100 -0.055 0.000 1.100 24 Y CB 1.538 39.978 38.460 -0.034 0.000 1.192 24 Y HN 0.001 nan 8.280 nan 0.000 0.458 25 I N -0.364 120.261 120.570 0.093 0.000 2.686 25 I HA 0.673 4.844 4.170 0.002 0.000 0.295 25 I C -0.000 176.142 176.117 0.042 0.000 1.114 25 I CA -1.079 60.248 61.300 0.046 0.000 1.038 25 I CB 2.157 40.149 38.000 -0.014 0.000 1.238 25 I HN 0.566 nan 8.210 nan 0.000 0.420 26 T N 1.129 115.722 114.554 0.065 0.000 2.726 26 T HA 0.302 4.653 4.350 0.002 0.000 0.294 26 T C 0.825 175.569 174.700 0.073 0.000 1.013 26 T CA -0.211 61.936 62.100 0.077 0.000 0.996 26 T CB 1.011 69.935 68.868 0.093 0.000 1.016 26 T HN 0.812 nan 8.240 nan 0.000 0.529 27 K N 0.378 120.854 120.400 0.126 0.000 2.057 27 K HA -0.064 4.257 4.320 0.002 0.000 0.207 27 K C 2.850 179.596 176.600 0.244 0.000 1.049 27 K CA 1.496 57.930 56.287 0.245 0.000 0.931 27 K CB -0.402 32.278 32.500 0.299 0.000 0.714 27 K HN 0.503 nan 8.250 nan 0.000 0.440 28 S N 1.410 117.205 115.700 0.158 0.000 2.353 28 S HA -0.186 4.285 4.470 0.002 0.000 0.222 28 S C 1.825 176.498 174.600 0.122 0.000 1.035 28 S CA 1.551 59.828 58.200 0.128 0.000 1.025 28 S CB -0.268 62.986 63.200 0.090 0.000 0.902 28 S HN 0.345 nan 8.310 nan 0.000 0.440 29 E N 1.604 121.863 120.200 0.099 0.000 2.058 29 E HA -0.158 4.194 4.350 0.002 0.000 0.194 29 E C 2.389 179.046 176.600 0.095 0.000 0.997 29 E CA 1.113 57.561 56.400 0.080 0.000 0.801 29 E CB -0.363 29.372 29.700 0.058 0.000 0.746 29 E HN 0.507 nan 8.360 nan 0.000 0.450 30 A N 1.427 124.310 122.820 0.104 0.000 1.892 30 A HA -0.318 4.003 4.320 0.002 0.000 0.218 30 A C 2.123 179.878 177.584 0.285 0.000 1.188 30 A CA 1.887 54.007 52.037 0.138 0.000 0.631 30 A CB -0.605 18.402 19.000 0.011 0.000 0.822 30 A HN 0.218 nan 8.150 nan 0.000 0.447 31 Q N -0.887 119.099 119.800 0.310 0.000 2.124 31 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 31 Q C 2.357 178.438 176.000 0.136 0.000 0.977 31 Q CA 1.280 57.217 55.803 0.223 0.000 0.850 31 Q CB -0.391 28.440 28.738 0.154 0.000 0.901 31 Q HN 0.696 nan 8.270 nan 0.000 0.429 32 A N 0.524 123.411 122.820 0.112 0.000 2.070 32 A HA -0.121 4.200 4.320 0.002 0.000 0.220 32 A C 1.762 179.390 177.584 0.073 0.000 1.159 32 A CA 1.055 53.139 52.037 0.077 0.000 0.656 32 A CB -0.325 18.714 19.000 0.064 0.000 0.800 32 A HN 0.305 nan 8.150 nan 0.000 0.453 33 L N -1.997 119.279 121.223 0.088 0.000 2.607 33 L HA 0.324 4.665 4.340 0.002 0.000 0.228 33 L C 1.531 178.456 176.870 0.092 0.000 1.123 33 L CA 0.563 55.448 54.840 0.076 0.000 0.890 33 L CB 0.237 42.334 42.059 0.064 0.000 1.103 33 L HN 0.513 nan 8.230 nan 0.000 0.468 34 G N -1.595 107.275 108.800 0.116 0.000 2.205 34 G HA2 -0.269 3.692 3.960 0.002 0.000 0.180 34 G HA3 -0.269 3.692 3.960 0.002 0.000 0.180 34 G C -0.188 174.814 174.900 0.170 0.000 1.004 34 G CA -0.580 44.587 45.100 0.112 0.000 0.670 34 G HN 0.194 nan 8.290 nan 0.000 0.496 35 W N 2.036 123.345 121.300 0.016 0.000 2.322 35 W HA 0.490 5.151 4.660 0.002 0.000 0.328 35 W C -0.133 176.400 176.519 0.024 0.000 1.395 35 W CA -0.166 57.190 57.345 0.018 0.000 1.267 35 W CB 0.762 30.231 29.460 0.016 0.000 1.259 35 W HN 0.274 nan 8.180 nan 0.000 0.560 36 V N 9.273 128.972 119.914 -0.359 0.000 2.325 36 V HA 0.294 4.415 4.120 0.002 0.000 0.280 36 V C 1.061 176.762 176.094 -0.655 0.000 1.016 36 V CA -0.167 61.864 62.300 -0.449 0.000 0.818 36 V CB 0.319 32.039 31.823 -0.172 0.000 1.019 36 V HN 0.846 nan 8.190 nan 0.000 0.434 37 A N 3.961 126.166 122.820 -1.025 0.000 1.917 37 A HA -0.168 4.153 4.320 0.002 0.000 0.219 37 A C 2.231 179.755 177.584 -0.101 0.000 1.182 37 A CA 2.526 54.120 52.037 -0.739 0.000 0.633 37 A CB -0.362 18.219 19.000 -0.698 0.000 0.819 37 A HN 0.995 nan 8.150 nan 0.000 0.448 38 S N -1.074 114.580 115.700 -0.077 0.000 2.522 38 S HA 0.020 4.491 4.470 0.002 0.000 0.227 38 S C 1.587 176.322 174.600 0.225 0.000 0.986 38 S CA 1.167 59.415 58.200 0.081 0.000 0.929 38 S CB -0.050 63.152 63.200 0.002 0.000 0.769 38 S HN 0.600 nan 8.310 nan 0.000 0.529 39 K N 0.949 121.426 120.400 0.127 0.000 2.314 39 K HA 0.223 4.544 4.320 0.002 0.000 0.198 39 K C 1.085 177.737 176.600 0.087 0.000 1.045 39 K CA 0.455 56.822 56.287 0.133 0.000 0.988 39 K CB -0.330 32.195 32.500 0.042 0.000 0.783 39 K HN 0.490 nan 8.250 nan 0.000 0.484 40 G N 2.892 111.762 108.800 0.116 0.000 2.338 40 G HA2 -0.244 3.717 3.960 0.002 0.000 0.296 40 G HA3 -0.244 3.717 3.960 0.002 0.000 0.296 40 G C -0.079 174.809 174.900 -0.020 0.000 1.040 40 G CA 0.638 45.707 45.100 -0.052 0.000 1.004 40 G HN 0.512 nan 8.290 nan 0.000 0.509 41 N N -0.546 118.260 118.700 0.177 0.000 2.238 41 N HA 0.198 4.939 4.740 0.002 0.000 0.222 41 N C 1.664 177.306 175.510 0.220 0.000 1.133 41 N CA 0.147 53.286 53.050 0.149 0.000 0.854 41 N CB 0.193 38.753 38.487 0.121 0.000 1.041 41 N HN 0.426 nan 8.380 nan 0.000 0.510 42 L N 1.030 122.417 121.223 0.272 0.000 2.042 42 L HA -0.015 4.326 4.340 0.002 0.000 0.210 42 L C 2.236 179.116 176.870 0.017 0.000 1.076 42 L CA 1.921 56.774 54.840 0.022 0.000 0.749 42 L CB -0.883 40.956 42.059 -0.366 0.000 0.893 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 A N -1.059 121.788 122.820 0.045 0.000 1.972 43 A HA -0.189 4.132 4.320 0.002 0.000 0.219 43 A C 1.900 179.480 177.584 -0.007 0.000 1.169 43 A CA 1.699 53.734 52.037 -0.003 0.000 0.635 43 A CB -0.719 18.252 19.000 -0.047 0.000 0.810 43 A HN 0.549 nan 8.150 nan 0.000 0.446 44 D N -0.153 120.254 120.400 0.012 0.000 2.084 44 D HA -0.125 4.516 4.640 0.002 0.000 0.196 44 D C 2.119 178.432 176.300 0.022 0.000 0.985 44 D CA 2.145 56.153 54.000 0.014 0.000 0.826 44 D CB -0.668 40.147 40.800 0.025 0.000 0.978 44 D HN 0.496 nan 8.370 nan 0.000 0.456 45 V N -2.211 117.730 119.914 0.046 0.000 3.306 45 V HA 0.466 4.587 4.120 0.002 0.000 0.264 45 V C 0.798 176.906 176.094 0.024 0.000 1.149 45 V CA 0.830 63.159 62.300 0.047 0.000 1.143 45 V CB -0.325 31.552 31.823 0.090 0.000 0.767 45 V HN 0.128 nan 8.190 nan 0.000 0.476 46 A N 0.630 123.451 122.820 0.000 0.000 3.422 46 A HA 0.682 5.003 4.320 0.002 0.000 0.271 46 A C -2.921 174.638 177.584 -0.042 0.000 1.104 46 A CA -1.079 50.943 52.037 -0.026 0.000 0.899 46 A CB 0.110 19.081 19.000 -0.049 0.000 1.309 46 A HN 0.348 nan 8.150 nan 0.000 0.580 47 P HA 0.217 nan 4.420 nan 0.000 0.261 47 P C 1.243 178.504 177.300 -0.066 0.000 1.173 47 P CA 2.280 65.352 63.100 -0.047 0.000 0.760 47 P CB 0.608 32.284 31.700 -0.040 0.000 0.783 48 G N 1.217 109.969 108.800 -0.080 0.000 2.168 48 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 48 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 48 G C 0.100 174.921 174.900 -0.132 0.000 0.997 48 G CA 0.105 45.142 45.100 -0.105 0.000 0.708 48 G HN 0.503 nan 8.290 nan 0.000 0.520 49 K N 0.149 120.480 120.400 -0.114 0.000 2.118 49 K HA 0.760 5.081 4.320 0.002 0.000 0.254 49 K C -0.164 176.348 176.600 -0.147 0.000 0.961 49 K CA -0.460 55.733 56.287 -0.157 0.000 0.876 49 K CB 1.883 34.305 32.500 -0.131 0.000 1.077 49 K HN 0.114 nan 8.250 nan 0.000 0.440 50 S N 1.114 116.659 115.700 -0.257 0.000 2.568 50 S HA 0.479 4.950 4.470 0.002 0.000 0.293 50 S C -0.128 174.381 174.600 -0.152 0.000 1.089 50 S CA -0.830 57.235 58.200 -0.225 0.000 0.945 50 S CB 1.200 64.230 63.200 -0.283 0.000 1.077 50 S HN 0.323 nan 8.310 nan 0.000 0.485 51 I N 2.745 123.179 120.570 -0.226 0.000 2.533 51 I HA 0.463 4.634 4.170 0.002 0.000 0.284 51 I C 0.928 177.118 176.117 0.122 0.000 1.109 51 I CA 0.744 61.955 61.300 -0.148 0.000 1.412 51 I CB -0.278 37.546 38.000 -0.294 0.000 1.396 51 I HN 0.826 nan 8.210 nan 0.000 0.543 52 G N 2.835 111.738 108.800 0.172 0.000 2.519 52 G HA2 0.511 4.472 3.960 0.002 0.000 0.292 52 G HA3 0.511 4.472 3.960 0.002 0.000 0.292 52 G C 0.001 174.989 174.900 0.146 0.000 1.507 52 G CA 0.150 45.343 45.100 0.156 0.000 0.806 52 G HN 0.909 nan 8.290 nan 0.000 0.523 53 G N -0.276 108.629 108.800 0.176 0.000 2.238 53 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 53 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 53 G C -0.003 174.987 174.900 0.150 0.000 0.996 53 G CA 0.388 45.613 45.100 0.208 0.000 0.632 53 G HN 0.813 nan 8.290 nan 0.000 0.503 54 D N 0.754 121.230 120.400 0.127 0.000 2.362 54 D HA 0.379 5.020 4.640 0.002 0.000 0.242 54 D C 1.179 177.534 176.300 0.091 0.000 1.132 54 D CA -0.102 53.962 54.000 0.106 0.000 0.907 54 D CB 0.984 41.855 40.800 0.117 0.000 1.195 54 D HN 0.310 nan 8.370 nan 0.000 0.429 55 I N 1.577 122.188 120.570 0.068 0.000 2.752 55 I HA -0.133 4.038 4.170 0.002 0.000 0.289 55 I C 0.350 176.538 176.117 0.119 0.000 1.197 55 I CA 0.444 61.777 61.300 0.056 0.000 1.432 55 I CB 0.050 38.061 38.000 0.019 0.000 1.359 55 I HN 0.172 nan 8.210 nan 0.000 0.571 56 F N 5.901 125.839 119.950 -0.020 0.000 2.427 56 F HA 0.327 4.855 4.527 0.001 0.000 0.346 56 F C 0.991 176.765 175.800 -0.044 0.000 1.120 56 F CA -0.237 57.742 58.000 -0.035 0.000 1.033 56 F CB 1.534 40.517 39.000 -0.028 0.000 1.126 56 F HN 0.374 nan 8.300 nan 0.000 0.462 57 S N 3.880 119.131 115.700 -0.747 0.000 2.575 57 S HA -0.025 4.447 4.470 0.002 0.000 0.215 57 S C 0.431 174.568 174.600 -0.772 0.000 0.966 57 S CA 0.215 58.067 58.200 -0.580 0.000 0.911 57 S CB -0.729 62.255 63.200 -0.360 0.000 0.780 57 S HN 0.768 nan 8.310 nan 0.000 0.514 58 N N 1.839 119.636 118.700 -1.505 0.000 2.705 58 N HA -0.190 4.551 4.740 0.002 0.000 0.255 58 N C 0.624 175.821 175.510 -0.520 0.000 1.008 58 N CA 0.293 52.761 53.050 -0.970 0.000 0.742 58 N CB -0.949 37.158 38.487 -0.632 0.000 0.906 58 N HN 0.472 nan 8.380 nan 0.000 0.541 59 R N 0.098 120.315 120.500 -0.471 0.000 2.096 59 R HA -0.078 4.263 4.340 0.002 0.000 0.235 59 R C 1.105 177.310 176.300 -0.158 0.000 1.127 59 R CA 1.366 57.310 56.100 -0.261 0.000 0.968 59 R CB -0.010 30.159 30.300 -0.220 0.000 0.861 59 R HN 0.396 nan 8.270 nan 0.000 0.440 60 E N -0.456 119.674 120.200 -0.117 0.000 2.478 60 E HA 0.035 4.386 4.350 0.002 0.000 0.194 60 E C 0.890 177.445 176.600 -0.076 0.000 1.045 60 E CA 0.645 57.014 56.400 -0.052 0.000 0.868 60 E CB 0.536 30.256 29.700 0.034 0.000 0.885 60 E HN 0.500 nan 8.360 nan 0.000 0.505 61 G N 2.445 111.157 108.800 -0.146 0.000 2.246 61 G HA2 -0.354 3.608 3.960 0.002 0.000 0.273 61 G HA3 -0.354 3.608 3.960 0.002 0.000 0.273 61 G C 0.805 175.605 174.900 -0.166 0.000 1.055 61 G CA 1.007 46.011 45.100 -0.160 0.000 0.851 61 G HN 0.286 nan 8.290 nan 0.000 0.500 62 K N -1.017 119.253 120.400 -0.217 0.000 2.262 62 K HA 0.308 4.629 4.320 0.002 0.000 0.200 62 K C 1.406 177.746 176.600 -0.433 0.000 1.049 62 K CA 0.375 56.533 56.287 -0.215 0.000 0.979 62 K CB 0.187 32.665 32.500 -0.038 0.000 0.773 62 K HN 0.508 nan 8.250 nan 0.000 0.474 63 L N 2.845 123.640 121.223 -0.714 0.000 2.399 63 L HA 0.269 4.610 4.340 0.002 0.000 0.266 63 L C -2.134 174.515 176.870 -0.368 0.000 1.114 63 L CA -2.457 51.843 54.840 -0.901 0.000 0.804 63 L CB 0.226 41.257 42.059 -1.713 0.000 1.146 63 L HN -0.075 nan 8.230 nan 0.000 0.451 64 P HA 0.079 nan 4.420 nan 0.000 0.267 64 P C -0.310 177.126 177.300 0.227 0.000 1.205 64 P CA -0.064 63.101 63.100 0.107 0.000 0.765 64 P CB 0.782 32.598 31.700 0.194 0.000 0.828 65 G N 2.410 111.282 108.800 0.120 0.000 2.410 65 G HA2 0.608 4.569 3.960 0.002 0.000 0.330 65 G HA3 0.608 4.569 3.960 0.002 0.000 0.330 65 G C -1.037 173.895 174.900 0.052 0.000 1.142 65 G CA -0.510 44.656 45.100 0.111 0.000 0.902 65 G HN 0.519 nan 8.290 nan 0.000 0.491 66 K N 0.217 120.626 120.400 0.014 0.000 2.572 66 K HA 0.303 4.624 4.320 0.002 0.000 0.263 66 K C -0.407 176.169 176.600 -0.041 0.000 0.932 66 K CA -0.608 55.668 56.287 -0.018 0.000 0.838 66 K CB 1.757 34.237 32.500 -0.034 0.000 1.366 66 K HN 0.511 nan 8.250 nan 0.000 0.425 67 S N 0.968 116.647 115.700 -0.035 0.000 2.784 67 S HA 0.139 4.610 4.470 0.002 0.000 0.322 67 S C 1.113 175.676 174.600 -0.062 0.000 1.234 67 S CA 1.665 59.840 58.200 -0.042 0.000 1.064 67 S CB 0.221 63.401 63.200 -0.032 0.000 0.787 67 S HN 0.931 nan 8.310 nan 0.000 0.506 68 G N 3.074 111.831 108.800 -0.072 0.000 2.176 68 G HA2 -0.273 3.688 3.960 0.002 0.000 0.253 68 G HA3 -0.273 3.688 3.960 0.002 0.000 0.253 68 G C 0.086 174.900 174.900 -0.143 0.000 0.979 68 G CA 0.264 45.308 45.100 -0.094 0.000 0.641 68 G HN 0.745 nan 8.290 nan 0.000 0.530 69 R N 1.450 121.855 120.500 -0.158 0.000 2.229 69 R HA 0.574 4.915 4.340 0.002 0.000 0.328 69 R C 0.338 176.486 176.300 -0.254 0.000 1.009 69 R CA 0.459 56.402 56.100 -0.262 0.000 0.864 69 R CB 0.585 30.715 30.300 -0.285 0.000 1.085 69 R HN 0.323 nan 8.270 nan 0.000 0.453 70 T N 0.358 114.713 114.554 -0.332 0.000 2.942 70 T HA 0.560 4.912 4.350 0.002 0.000 0.289 70 T C -0.729 173.743 174.700 -0.380 0.000 1.044 70 T CA -0.787 61.176 62.100 -0.229 0.000 1.023 70 T CB 1.186 69.963 68.868 -0.151 0.000 1.123 70 T HN 0.547 nan 8.240 nan 0.000 0.512 71 W N -0.066 121.138 121.300 -0.159 0.000 2.799 71 W HA 0.779 5.441 4.660 0.002 0.000 0.349 71 W C 0.353 176.756 176.519 -0.193 0.000 1.100 71 W CA -1.004 56.243 57.345 -0.163 0.000 1.174 71 W CB 1.973 31.430 29.460 -0.005 0.000 1.427 71 W HN 0.594 nan 8.180 nan 0.000 0.547 72 R N 0.873 121.295 120.500 -0.130 0.000 2.808 72 R HA 0.458 4.799 4.340 0.002 0.000 0.272 72 R C -0.957 175.150 176.300 -0.322 0.000 0.995 72 R CA -1.012 54.893 56.100 -0.324 0.000 0.917 72 R CB 2.776 32.675 30.300 -0.668 0.000 1.217 72 R HN 0.651 nan 8.270 nan 0.000 0.471 73 E N 0.714 120.892 120.200 -0.037 0.000 2.392 73 E HA 0.829 5.180 4.350 0.002 0.000 0.269 73 E C -1.665 175.052 176.600 0.195 0.000 0.924 73 E CA -1.214 55.236 56.400 0.082 0.000 0.784 73 E CB 2.281 31.992 29.700 0.019 0.000 1.292 73 E HN 0.542 nan 8.360 nan 0.000 0.447 74 A N 1.567 124.490 122.820 0.171 0.000 2.572 74 A HA 0.487 4.808 4.320 0.002 0.000 0.295 74 A C -1.615 176.018 177.584 0.082 0.000 1.072 74 A CA -0.938 51.134 52.037 0.058 0.000 0.691 74 A CB 1.540 20.384 19.000 -0.259 0.000 1.291 74 A HN 0.636 nan 8.150 nan 0.000 0.404 75 D N 1.145 121.632 120.400 0.145 0.000 2.350 75 D HA 0.487 5.128 4.640 0.002 0.000 0.249 75 D C -0.088 176.292 176.300 0.133 0.000 1.119 75 D CA 0.520 54.585 54.000 0.107 0.000 0.886 75 D CB 0.659 41.476 40.800 0.028 0.000 1.195 75 D HN 0.295 nan 8.370 nan 0.000 0.437 76 I N 2.460 123.021 120.570 -0.015 0.000 2.603 76 I HA 0.215 4.386 4.170 0.002 0.000 0.300 76 I C 0.315 176.340 176.117 -0.153 0.000 1.017 76 I CA -0.618 60.572 61.300 -0.184 0.000 1.098 76 I CB 1.573 39.175 38.000 -0.663 0.000 1.279 76 I HN 0.378 nan 8.210 nan 0.000 0.437 77 N N 2.761 121.372 118.700 -0.149 0.000 2.747 77 N HA -0.288 4.454 4.740 0.002 0.000 0.249 77 N C -0.767 174.742 175.510 -0.001 0.000 1.107 77 N CA 0.754 53.752 53.050 -0.087 0.000 0.707 77 N CB -1.692 36.743 38.487 -0.086 0.000 1.054 77 N HN 0.625 nan 8.380 nan 0.000 0.555 78 Y N -0.086 120.157 120.300 -0.095 0.000 2.342 78 Y HA 0.527 5.078 4.550 0.002 0.000 0.334 78 Y C 1.375 177.211 175.900 -0.106 0.000 1.067 78 Y CA 0.280 58.331 58.100 -0.082 0.000 1.128 78 Y CB 1.298 39.714 38.460 -0.074 0.000 1.200 78 Y HN 0.018 nan 8.280 nan 0.000 0.464 79 T N 1.860 115.871 114.554 -0.905 0.000 3.280 79 T HA 0.208 4.559 4.350 0.002 0.000 0.256 79 T C -0.517 173.646 174.700 -0.895 0.000 0.995 79 T CA 0.579 62.281 62.100 -0.663 0.000 1.144 79 T CB 0.005 68.649 68.868 -0.374 0.000 1.140 79 T HN 0.620 nan 8.240 nan 0.000 0.423 80 S N -0.760 114.330 115.700 -1.017 0.000 2.636 80 S HA 0.661 5.132 4.470 0.002 0.000 0.268 80 S C 0.053 174.467 174.600 -0.310 0.000 1.159 80 S CA -0.046 57.819 58.200 -0.558 0.000 0.815 80 S CB 1.259 64.299 63.200 -0.267 0.000 1.130 80 S HN 1.260 nan 8.310 nan 0.000 0.471 81 G N 0.252 108.994 108.800 -0.096 0.000 2.632 81 G HA2 0.004 3.966 3.960 0.002 0.000 0.224 81 G HA3 0.004 3.966 3.960 0.002 0.000 0.224 81 G C -0.641 174.259 174.900 0.000 0.000 1.341 81 G CA -0.304 44.690 45.100 -0.177 0.000 0.880 81 G HN 1.213 nan 8.290 nan 0.000 0.566 82 F N 1.407 121.493 119.950 0.227 0.000 2.496 82 F HA 0.496 5.024 4.527 0.002 0.000 0.344 82 F C 1.835 177.815 175.800 0.301 0.000 1.155 82 F CA 0.164 58.307 58.000 0.238 0.000 1.302 82 F CB 0.364 39.453 39.000 0.148 0.000 1.159 82 F HN 0.528 nan 8.300 nan 0.000 0.595 83 R N 1.353 122.100 120.500 0.411 0.000 2.774 83 R HA 0.120 4.461 4.340 0.002 0.000 0.269 83 R C 0.229 176.670 176.300 0.236 0.000 1.068 83 R CA -0.387 55.857 56.100 0.240 0.000 1.180 83 R CB 0.276 30.640 30.300 0.106 0.000 1.077 83 R HN 0.781 nan 8.270 nan 0.000 0.513 84 N N -1.543 117.268 118.700 0.185 0.000 2.823 84 N HA 0.131 4.873 4.740 0.002 0.000 0.324 84 N C -0.372 175.171 175.510 0.055 0.000 1.336 84 N CA -0.784 52.342 53.050 0.127 0.000 0.861 84 N CB 0.504 39.068 38.487 0.129 0.000 1.157 84 N HN 0.264 nan 8.380 nan 0.000 0.585 85 S N -1.407 114.303 115.700 0.017 0.000 2.582 85 S HA 0.230 4.701 4.470 0.002 0.000 0.234 85 S C -1.037 173.507 174.600 -0.093 0.000 0.961 85 S CA -0.333 57.833 58.200 -0.056 0.000 0.953 85 S CB -0.445 62.726 63.200 -0.049 0.000 0.800 85 S HN 0.426 nan 8.310 nan 0.000 0.471 86 D N 2.767 123.148 120.400 -0.031 0.000 2.303 86 D HA 0.426 5.067 4.640 0.002 0.000 0.236 86 D C 0.104 176.399 176.300 -0.007 0.000 1.068 86 D CA -0.266 53.749 54.000 0.025 0.000 0.830 86 D CB 0.988 41.820 40.800 0.052 0.000 1.109 86 D HN 0.032 nan 8.370 nan 0.000 0.496 87 R N 1.597 122.117 120.500 0.034 0.000 2.771 87 R HA 0.576 4.917 4.340 0.002 0.000 0.274 87 R C -0.606 175.836 176.300 0.237 0.000 0.987 87 R CA -0.864 55.268 56.100 0.053 0.000 0.908 87 R CB 2.314 32.579 30.300 -0.058 0.000 1.213 87 R HN 0.428 nan 8.270 nan 0.000 0.468 88 I N 2.713 123.420 120.570 0.228 0.000 2.378 88 I HA 0.322 4.493 4.170 0.002 0.000 0.291 88 I C -1.121 175.190 176.117 0.323 0.000 0.992 88 I CA -0.986 60.513 61.300 0.332 0.000 1.154 88 I CB 1.041 39.226 38.000 0.307 0.000 1.315 88 I HN 0.232 nan 8.210 nan 0.000 0.448 89 L N 8.787 130.219 121.223 0.349 0.000 2.313 89 L HA 0.446 4.787 4.340 0.002 0.000 0.283 89 L C -0.960 176.273 176.870 0.604 0.000 1.013 89 L CA -0.705 54.319 54.840 0.306 0.000 0.816 89 L CB 0.803 42.864 42.059 0.002 0.000 1.236 89 L HN 0.537 nan 8.230 nan 0.000 0.419 90 Y N 0.277 120.851 120.300 0.457 0.000 2.421 90 Y HA 0.718 5.269 4.550 0.002 0.000 0.339 90 Y C 0.071 176.037 175.900 0.109 0.000 0.996 90 Y CA -1.323 56.991 58.100 0.356 0.000 1.046 90 Y CB 1.282 39.923 38.460 0.302 0.000 1.226 90 Y HN 0.592 nan 8.280 nan 0.000 0.445 91 S N 0.875 116.387 115.700 -0.314 0.000 2.730 91 S HA 0.333 4.804 4.470 0.002 0.000 0.284 91 S C 0.909 174.990 174.600 -0.864 0.000 1.153 91 S CA -0.128 57.520 58.200 -0.920 0.000 0.995 91 S CB 1.176 63.440 63.200 -1.560 0.000 1.058 91 S HN 1.016 nan 8.310 nan 0.000 0.552 92 S N 0.064 115.255 115.700 -0.848 0.000 2.447 92 S HA -0.112 4.359 4.470 0.002 0.000 0.233 92 S C 0.758 174.778 174.600 -0.967 0.000 1.006 92 S CA 0.922 58.610 58.200 -0.854 0.000 0.957 92 S CB -0.761 62.124 63.200 -0.526 0.000 0.773 92 S HN 0.891 nan 8.310 nan 0.000 0.507 93 D N -0.849 119.109 120.400 -0.738 0.000 2.463 93 D HA 0.061 4.702 4.640 0.002 0.000 0.224 93 D C -0.469 175.666 176.300 -0.275 0.000 1.174 93 D CA -0.756 52.965 54.000 -0.464 0.000 0.829 93 D CB -1.300 39.350 40.800 -0.249 0.000 0.993 93 D HN 0.601 nan 8.370 nan 0.000 0.497 94 W N 0.481 121.699 121.300 -0.137 0.000 4.706 94 W HA -0.220 4.441 4.660 0.001 0.000 0.366 94 W C -0.544 175.992 176.519 0.029 0.000 1.382 94 W CA -0.412 56.909 57.345 -0.040 0.000 0.832 94 W CB -2.321 27.111 29.460 -0.046 0.000 2.504 94 W HN 0.065 nan 8.180 nan 0.000 1.403 95 L N 2.079 123.365 121.223 0.106 0.000 2.305 95 L HA 0.463 4.804 4.340 0.002 0.000 0.281 95 L C 0.771 177.895 176.870 0.422 0.000 1.085 95 L CA -0.905 54.070 54.840 0.225 0.000 0.813 95 L CB 0.311 42.511 42.059 0.236 0.000 1.157 95 L HN -0.123 nan 8.230 nan 0.000 0.436 96 I N 3.202 123.995 120.570 0.371 0.000 2.406 96 I HA 0.432 4.603 4.170 0.002 0.000 0.290 96 I C -0.398 175.906 176.117 0.312 0.000 0.999 96 I CA -0.555 60.995 61.300 0.416 0.000 1.124 96 I CB 1.182 39.360 38.000 0.298 0.000 1.289 96 I HN 0.431 nan 8.210 nan 0.000 0.441 97 Y N 4.717 125.194 120.300 0.295 0.000 2.662 97 Y HA 0.669 5.220 4.550 0.001 0.000 0.335 97 Y C 0.217 176.236 175.900 0.198 0.000 1.066 97 Y CA -0.861 57.359 58.100 0.200 0.000 1.116 97 Y CB 1.965 40.510 38.460 0.141 0.000 1.308 97 Y HN 0.497 nan 8.280 nan 0.000 0.502 98 K N -0.943 119.655 120.400 0.330 0.000 2.522 98 K HA 0.789 5.110 4.320 0.002 0.000 0.275 98 K C -1.684 174.976 176.600 0.100 0.000 1.006 98 K CA -0.920 55.483 56.287 0.193 0.000 0.890 98 K CB 2.384 34.785 32.500 -0.166 0.000 1.475 98 K HN 0.569 nan 8.250 nan 0.000 0.441 99 T N -0.295 114.253 114.554 -0.010 0.000 2.916 99 T HA 0.395 4.746 4.350 0.002 0.000 0.305 99 T C -0.402 174.229 174.700 -0.115 0.000 1.119 99 T CA -0.211 61.751 62.100 -0.230 0.000 1.008 99 T CB 1.604 70.134 68.868 -0.564 0.000 1.129 99 T HN 0.779 nan 8.240 nan 0.000 0.480 100 T N -0.536 113.937 114.554 -0.136 0.000 3.111 100 T HA 0.266 4.617 4.350 0.002 0.000 0.284 100 T C -0.018 174.629 174.700 -0.088 0.000 0.983 100 T CA -0.081 61.996 62.100 -0.038 0.000 0.900 100 T CB -0.082 68.788 68.868 0.004 0.000 1.132 100 T HN 0.609 nan 8.240 nan 0.000 0.531 101 D N 1.257 121.556 120.400 -0.168 0.000 2.945 101 D HA 0.488 5.129 4.640 0.002 0.000 0.366 101 D C 0.614 176.810 176.300 -0.173 0.000 1.352 101 D CA -0.520 53.396 54.000 -0.139 0.000 0.810 101 D CB -0.049 40.682 40.800 -0.114 0.000 1.170 101 D HN 0.428 nan 8.370 nan 0.000 0.461 102 A N 0.877 123.552 122.820 -0.243 0.000 2.362 102 A HA -0.222 4.099 4.320 0.002 0.000 0.290 102 A C 0.393 177.863 177.584 -0.190 0.000 1.441 102 A CA 0.728 52.598 52.037 -0.278 0.000 0.743 102 A CB -2.631 16.334 19.000 -0.058 0.000 1.125 102 A HN 0.676 nan 8.150 nan 0.000 0.378 103 Y N -3.222 116.946 120.300 -0.220 0.000 4.753 103 Y HA -0.393 4.158 4.550 0.002 0.000 0.232 103 Y C 1.492 177.211 175.900 -0.301 0.000 1.029 103 Y CA 1.752 59.660 58.100 -0.319 0.000 1.996 103 Y CB -2.382 36.107 38.460 0.048 0.000 1.602 103 Y HN 0.763 nan 8.280 nan 0.000 0.621 104 Q N 0.059 119.762 119.800 -0.162 0.000 2.096 104 Q HA 0.005 4.346 4.340 0.002 0.000 0.197 104 Q C 1.076 176.998 176.000 -0.129 0.000 0.964 104 Q CA 1.616 57.372 55.803 -0.078 0.000 0.838 104 Q CB 0.222 28.927 28.738 -0.054 0.000 0.906 104 Q HN 0.624 nan 8.270 nan 0.000 0.444 105 T N -2.228 112.146 114.554 -0.300 0.000 2.903 105 T HA 0.644 4.995 4.350 0.002 0.000 0.299 105 T C -0.921 173.496 174.700 -0.471 0.000 1.093 105 T CA -0.824 61.151 62.100 -0.208 0.000 1.002 105 T CB 1.368 70.191 68.868 -0.074 0.000 1.127 105 T HN -0.035 nan 8.240 nan 0.000 0.488 106 F N 0.046 120.016 119.950 0.034 0.000 2.563 106 F HA 0.684 5.212 4.527 0.001 0.000 0.316 106 F C 0.290 176.164 175.800 0.123 0.000 1.076 106 F CA -0.737 57.307 58.000 0.074 0.000 0.921 106 F CB 2.924 41.962 39.000 0.063 0.000 1.209 106 F HN 0.634 nan 8.300 nan 0.000 0.462 107 T N 1.405 116.139 114.554 0.299 0.000 2.841 107 T HA 0.268 4.619 4.350 0.002 0.000 0.285 107 T C -0.758 173.942 174.700 -0.000 0.000 0.991 107 T CA -0.950 61.223 62.100 0.121 0.000 0.966 107 T CB 1.541 70.395 68.868 -0.023 0.000 0.962 107 T HN 0.470 nan 8.240 nan 0.000 0.438 108 K N 3.410 123.666 120.400 -0.241 0.000 2.383 108 K HA 0.273 4.594 4.320 0.002 0.000 0.286 108 K C 0.952 177.376 176.600 -0.292 0.000 1.051 108 K CA -0.158 55.727 56.287 -0.670 0.000 0.974 108 K CB 0.042 32.177 32.500 -0.608 0.000 0.968 108 K HN 0.712 nan 8.250 nan 0.000 0.475 109 I N 0.308 120.749 120.570 -0.215 0.000 4.288 109 I HA 0.326 4.497 4.170 0.002 0.000 0.331 109 I C 0.077 176.172 176.117 -0.037 0.000 1.322 109 I CA -0.646 60.602 61.300 -0.087 0.000 1.149 109 I CB 0.326 38.300 38.000 -0.043 0.000 1.112 109 I HN 0.285 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.478 120.500 -0.036 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.112 56.100 0.019 0.000 0.921 110 R CB 0.000 30.350 30.300 0.083 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535