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 3m88_1_A DATA FIRST_RESID -3 DATA SEQUENCE PHMXXXXXXX XXXXXXXXXX AIHILTEKED HATLHISFND LIKIQLRTNP DATA SEQUENCE STGYAWNIEY PTDTFSLSQD TIKAEPHPSG MVGFPSIREI QLKPLKVGTT DATA SEQUENCE TIKLGYSRPW EKGKEPLRSL TYSVVIR 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.406 177.300 0.177 0.000 1.155 -3 P CA 0.000 63.161 63.100 0.101 0.000 0.800 -3 P CB 0.000 31.738 31.700 0.064 0.000 0.726 -2 H N -0.125 118.961 119.070 0.027 0.000 2.984 -2 H HA 0.496 5.049 4.556 -0.006 0.000 0.298 -2 H C -0.673 174.664 175.328 0.016 0.000 1.378 -2 H CA -0.168 55.888 56.048 0.013 0.000 1.241 -2 H CB 0.560 30.324 29.762 0.004 0.000 1.894 -2 H HN 0.795 nan 8.280 nan 0.000 0.511 18 I N 3.057 123.451 120.570 -0.293 0.000 2.362 18 I HA 0.367 4.533 4.170 -0.006 0.000 0.289 18 I C -0.638 175.288 176.117 -0.318 0.000 0.994 18 I CA -0.445 60.728 61.300 -0.211 0.000 1.158 18 I CB 1.427 39.358 38.000 -0.115 0.000 1.315 18 I HN 0.608 nan 8.210 nan 0.000 0.451 19 H N 7.226 126.257 119.070 -0.064 0.000 2.504 19 H HA 0.468 5.021 4.556 -0.004 0.000 0.322 19 H C -0.482 174.774 175.328 -0.120 0.000 1.055 19 H CA -0.555 55.446 56.048 -0.078 0.000 1.231 19 H CB 2.006 31.720 29.762 -0.080 0.000 1.417 19 H HN 0.407 nan 8.280 nan 0.000 0.472 20 I N 4.894 125.450 120.570 -0.024 0.000 2.315 20 I HA 0.151 4.318 4.170 -0.006 0.000 0.291 20 I C -0.046 175.998 176.117 -0.121 0.000 1.006 20 I CA -0.216 61.035 61.300 -0.082 0.000 1.265 20 I CB 0.882 38.839 38.000 -0.072 0.000 1.387 20 I HN 0.253 nan 8.210 nan 0.000 0.475 21 L N 6.391 127.487 121.223 -0.210 0.000 2.346 21 L HA 0.652 4.989 4.340 -0.006 0.000 0.276 21 L C 0.273 177.020 176.870 -0.205 0.000 1.006 21 L CA -0.411 54.246 54.840 -0.304 0.000 0.817 21 L CB 2.038 43.666 42.059 -0.718 0.000 1.272 21 L HN 0.673 nan 8.230 nan 0.000 0.421 22 T N -2.378 112.116 114.554 -0.101 0.000 2.693 22 T HA 0.327 4.674 4.350 -0.006 0.000 0.278 22 T C 0.673 175.379 174.700 0.009 0.000 0.994 22 T CA -0.653 61.407 62.100 -0.066 0.000 1.033 22 T CB 1.374 70.206 68.868 -0.060 0.000 1.342 22 T HN 0.474 nan 8.240 nan 0.000 0.538 23 E N 0.123 120.296 120.200 -0.045 0.000 2.160 23 E HA -0.061 4.285 4.350 -0.006 0.000 0.195 23 E C 1.861 178.473 176.600 0.020 0.000 0.991 23 E CA 1.154 57.538 56.400 -0.028 0.000 0.810 23 E CB -0.179 29.507 29.700 -0.024 0.000 0.742 23 E HN 0.669 nan 8.360 nan 0.000 0.466 24 K N 0.492 120.906 120.400 0.024 0.000 2.365 24 K HA -0.097 4.219 4.320 -0.006 0.000 0.199 24 K C 0.658 177.298 176.600 0.065 0.000 1.045 24 K CA 0.792 57.100 56.287 0.035 0.000 0.962 24 K CB 0.252 32.763 32.500 0.019 0.000 0.759 24 K HN -0.061 nan 8.250 nan 0.000 0.469 25 E N 0.958 121.223 120.200 0.109 0.000 2.419 25 E HA 0.010 4.356 4.350 -0.006 0.000 0.190 25 E C -0.883 175.863 176.600 0.243 0.000 1.040 25 E CA -0.078 56.421 56.400 0.166 0.000 0.900 25 E CB 0.143 29.921 29.700 0.129 0.000 1.054 25 E HN 0.229 nan 8.360 nan 0.000 0.462 26 D N 0.297 120.757 120.400 0.099 0.000 2.571 26 D HA -0.169 4.468 4.640 -0.006 0.000 0.231 26 D C 0.337 176.636 176.300 -0.002 0.000 1.133 26 D CA 0.957 54.884 54.000 -0.121 0.000 0.862 26 D CB 0.284 41.011 40.800 -0.122 0.000 1.179 26 D HN 0.254 nan 8.370 nan 0.000 0.474 27 H N -0.511 118.526 119.070 -0.055 0.000 3.395 27 H HA -0.204 4.348 4.556 -0.006 0.000 0.222 27 H C 0.232 175.597 175.328 0.061 0.000 1.099 27 H CA 0.941 56.990 56.048 0.001 0.000 1.182 27 H CB -1.860 27.902 29.762 -0.000 0.000 1.188 27 H HN 0.497 nan 8.280 nan 0.000 0.317 28 A N 1.037 123.979 122.820 0.203 0.000 2.366 28 A HA 0.465 4.781 4.320 -0.006 0.000 0.249 28 A C 0.692 178.362 177.584 0.142 0.000 1.084 28 A CA 0.583 52.721 52.037 0.167 0.000 0.794 28 A CB 0.482 19.575 19.000 0.155 0.000 1.034 28 A HN 0.228 nan 8.150 nan 0.000 0.491 29 T N 1.660 116.273 114.554 0.098 0.000 2.779 29 T HA 0.493 4.839 4.350 -0.006 0.000 0.280 29 T C -0.809 173.906 174.700 0.026 0.000 0.987 29 T CA -0.133 61.994 62.100 0.046 0.000 0.966 29 T CB 0.825 69.718 68.868 0.042 0.000 0.933 29 T HN 0.466 nan 8.240 nan 0.000 0.442 30 L N 4.001 125.184 121.223 -0.066 0.000 2.313 30 L HA 0.500 4.836 4.340 -0.006 0.000 0.283 30 L C -1.010 175.741 176.870 -0.199 0.000 1.013 30 L CA -0.519 54.263 54.840 -0.096 0.000 0.816 30 L CB 0.928 42.889 42.059 -0.163 0.000 1.236 30 L HN 0.655 nan 8.230 nan 0.000 0.419 31 H N 5.526 124.519 119.070 -0.129 0.000 2.556 31 H HA 0.635 5.187 4.556 -0.007 0.000 0.310 31 H C -0.227 174.988 175.328 -0.190 0.000 1.057 31 H CA -0.200 55.783 56.048 -0.109 0.000 1.264 31 H CB 0.946 30.676 29.762 -0.052 0.000 1.404 31 H HN 0.625 nan 8.280 nan 0.000 0.462 32 I N -0.843 119.675 120.570 -0.087 0.000 3.042 32 I HA 0.677 4.844 4.170 -0.006 0.000 0.310 32 I C -0.619 175.512 176.117 0.024 0.000 1.117 32 I CA -0.927 60.313 61.300 -0.101 0.000 1.003 32 I CB 2.480 40.371 38.000 -0.181 0.000 1.228 32 I HN 0.316 nan 8.210 nan 0.000 0.443 33 S N 1.687 117.428 115.700 0.069 0.000 2.693 33 S HA 0.349 4.816 4.470 -0.006 0.000 0.276 33 S C 0.397 175.098 174.600 0.167 0.000 1.192 33 S CA -0.514 57.737 58.200 0.086 0.000 0.994 33 S CB 0.958 64.180 63.200 0.038 0.000 1.012 33 S HN 0.648 nan 8.310 nan 0.000 0.550 34 F N 2.912 122.852 119.950 -0.016 0.000 2.269 34 F HA -0.082 4.442 4.527 -0.005 0.000 0.301 34 F C 1.691 177.487 175.800 -0.008 0.000 1.082 34 F CA 1.306 59.296 58.000 -0.017 0.000 1.360 34 F CB -0.553 38.434 39.000 -0.021 0.000 1.041 34 F HN 0.645 nan 8.300 nan 0.000 0.512 35 N N -0.754 117.986 118.700 0.067 0.000 2.270 35 N HA -0.014 4.722 4.740 -0.006 0.000 0.198 35 N C -0.252 175.252 175.510 -0.009 0.000 1.117 35 N CA -0.049 52.969 53.050 -0.054 0.000 0.845 35 N CB -0.643 37.801 38.487 -0.072 0.000 0.980 35 N HN 0.035 nan 8.380 nan 0.000 0.486 36 D N 0.657 121.089 120.400 0.053 0.000 2.411 36 D HA 0.357 4.993 4.640 -0.006 0.000 0.251 36 D C 0.025 176.372 176.300 0.078 0.000 1.201 36 D CA -0.108 53.938 54.000 0.076 0.000 0.996 36 D CB 1.253 42.169 40.800 0.193 0.000 1.101 36 D HN 0.017 nan 8.370 nan 0.000 0.504 37 L N 0.654 121.921 121.223 0.073 0.000 2.354 37 L HA 0.495 4.831 4.340 -0.006 0.000 0.269 37 L C -0.430 176.471 176.870 0.052 0.000 1.005 37 L CA -0.817 54.046 54.840 0.038 0.000 0.819 37 L CB 1.833 43.886 42.059 -0.011 0.000 1.311 37 L HN 0.147 nan 8.230 nan 0.000 0.423 38 I N 2.861 123.410 120.570 -0.035 0.000 2.354 38 I HA 0.305 4.472 4.170 -0.006 0.000 0.292 38 I C -0.177 175.851 176.117 -0.149 0.000 0.989 38 I CA -0.431 60.807 61.300 -0.104 0.000 1.188 38 I CB 1.668 39.519 38.000 -0.247 0.000 1.342 38 I HN 0.453 nan 8.210 nan 0.000 0.457 39 K N 8.168 128.490 120.400 -0.131 0.000 2.449 39 K HA 0.533 4.850 4.320 -0.006 0.000 0.257 39 K C -1.127 175.371 176.600 -0.170 0.000 0.989 39 K CA -0.498 55.709 56.287 -0.132 0.000 0.916 39 K CB 0.933 33.377 32.500 -0.094 0.000 1.136 39 K HN 0.564 nan 8.250 nan 0.000 0.439 40 I N 4.144 124.601 120.570 -0.189 0.000 2.325 40 I HA 0.156 4.323 4.170 -0.006 0.000 0.291 40 I C -0.153 175.861 176.117 -0.172 0.000 1.019 40 I CA -0.397 60.775 61.300 -0.213 0.000 1.302 40 I CB 1.473 39.352 38.000 -0.201 0.000 1.401 40 I HN 0.463 nan 8.210 nan 0.000 0.485 41 Q N 7.425 127.122 119.800 -0.172 0.000 2.309 41 Q HA 0.664 5.001 4.340 -0.006 0.000 0.270 41 Q C -1.356 174.536 176.000 -0.179 0.000 1.023 41 Q CA -0.536 55.181 55.803 -0.144 0.000 0.758 41 Q CB 2.713 31.389 28.738 -0.103 0.000 1.247 41 Q HN 0.562 nan 8.270 nan 0.000 0.455 42 L N 1.636 122.733 121.223 -0.210 0.000 2.388 42 L HA 0.631 4.967 4.340 -0.006 0.000 0.264 42 L C -0.510 176.321 176.870 -0.065 0.000 0.998 42 L CA -1.199 53.476 54.840 -0.274 0.000 0.817 42 L CB 1.942 43.527 42.059 -0.790 0.000 1.338 42 L HN 0.348 nan 8.230 nan 0.000 0.414 43 R N 0.540 121.051 120.500 0.018 0.000 2.531 43 R HA 0.693 5.029 4.340 -0.006 0.000 0.273 43 R C -0.270 176.176 176.300 0.245 0.000 1.070 43 R CA -0.114 56.036 56.100 0.084 0.000 1.112 43 R CB 1.392 31.697 30.300 0.007 0.000 1.049 43 R HN 0.647 nan 8.270 nan 0.000 0.508 44 T N 0.783 115.478 114.554 0.235 0.000 2.853 44 T HA 0.442 4.788 4.350 -0.006 0.000 0.311 44 T C -1.523 173.358 174.700 0.301 0.000 1.307 44 T CA -0.845 61.465 62.100 0.350 0.000 1.019 44 T CB 0.802 69.968 68.868 0.497 0.000 1.264 44 T HN 0.445 nan 8.240 nan 0.000 0.497 45 N N 3.722 122.652 118.700 0.382 0.000 2.776 45 N HA 0.322 5.058 4.740 -0.006 0.000 0.245 45 N C -2.215 173.448 175.510 0.255 0.000 1.121 45 N CA -1.508 51.747 53.050 0.342 0.000 0.852 45 N CB 1.747 40.471 38.487 0.395 0.000 1.142 45 N HN 0.381 nan 8.380 nan 0.000 0.514 46 P HA -0.111 nan 4.420 nan 0.000 0.220 46 P C 1.304 178.656 177.300 0.086 0.000 1.148 46 P CA 1.093 64.269 63.100 0.126 0.000 0.803 46 P CB 0.319 32.086 31.700 0.112 0.000 0.782 47 S N -1.470 114.288 115.700 0.096 0.000 2.507 47 S HA -0.090 4.377 4.470 -0.006 0.000 0.235 47 S C 1.654 176.277 174.600 0.037 0.000 0.988 47 S CA 1.447 59.678 58.200 0.052 0.000 0.944 47 S CB -1.727 61.498 63.200 0.041 0.000 0.762 47 S HN 0.293 nan 8.310 nan 0.000 0.526 48 T N -3.376 111.226 114.554 0.080 0.000 3.081 48 T HA 0.504 4.850 4.350 -0.006 0.000 0.250 48 T C 1.650 176.366 174.700 0.027 0.000 1.100 48 T CA 0.651 62.811 62.100 0.100 0.000 1.038 48 T CB -0.196 68.812 68.868 0.233 0.000 0.962 48 T HN 1.079 nan 8.240 nan 0.000 0.516 49 G N 0.348 109.129 108.800 -0.031 0.000 2.199 49 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.254 49 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.254 49 G C -0.076 174.641 174.900 -0.305 0.000 0.982 49 G CA 0.011 45.012 45.100 -0.166 0.000 0.632 49 G HN 0.623 nan 8.290 nan 0.000 0.529 50 Y N 1.278 121.421 120.300 -0.260 0.000 2.336 50 Y HA 0.525 5.071 4.550 -0.006 0.000 0.331 50 Y C 0.781 176.404 175.900 -0.462 0.000 1.211 50 Y CA 0.668 58.427 58.100 -0.569 0.000 1.346 50 Y CB 1.353 39.158 38.460 -1.092 0.000 1.271 50 Y HN 0.679 nan 8.280 nan 0.000 0.538 51 A N 1.938 124.531 122.820 -0.378 0.000 2.594 51 A HA 0.572 4.889 4.320 -0.006 0.000 0.295 51 A C -2.071 175.487 177.584 -0.043 0.000 1.071 51 A CA -0.964 51.022 52.037 -0.084 0.000 0.685 51 A CB 0.548 19.552 19.000 0.007 0.000 1.285 51 A HN 0.784 nan 8.150 nan 0.000 0.405 52 W N 1.630 123.088 121.300 0.263 0.000 2.272 52 W HA 0.474 5.131 4.660 -0.005 0.000 0.318 52 W C 0.179 176.775 176.519 0.130 0.000 1.255 52 W CA 0.158 57.650 57.345 0.245 0.000 1.200 52 W CB 1.001 30.589 29.460 0.212 0.000 1.170 52 W HN 0.575 nan 8.180 nan 0.000 0.549 53 N N 3.809 122.725 118.700 0.360 0.000 2.314 53 N HA 0.473 5.210 4.740 -0.006 0.000 0.294 53 N C -1.479 174.162 175.510 0.218 0.000 1.029 53 N CA -0.713 52.467 53.050 0.216 0.000 0.845 53 N CB 2.556 41.115 38.487 0.120 0.000 1.321 53 N HN 0.366 nan 8.380 nan 0.000 0.481 54 I N 0.738 121.407 120.570 0.166 0.000 2.493 54 I HA 0.448 4.615 4.170 -0.006 0.000 0.298 54 I C -0.210 175.951 176.117 0.072 0.000 0.998 54 I CA -0.335 61.064 61.300 0.165 0.000 1.137 54 I CB 1.312 39.445 38.000 0.221 0.000 1.310 54 I HN 0.582 nan 8.210 nan 0.000 0.445 55 E N 6.568 126.819 120.200 0.086 0.000 2.256 55 E HA 0.634 4.980 4.350 -0.006 0.000 0.268 55 E C -1.922 174.738 176.600 0.100 0.000 0.877 55 E CA -0.399 55.986 56.400 -0.026 0.000 0.757 55 E CB 1.900 31.604 29.700 0.006 0.000 1.183 55 E HN 0.612 nan 8.360 nan 0.000 0.418 56 Y N -1.222 119.140 120.300 0.104 0.000 2.656 56 Y HA 0.743 5.290 4.550 -0.005 0.000 0.334 56 Y C -2.959 173.024 175.900 0.139 0.000 1.179 56 Y CA -3.171 55.021 58.100 0.154 0.000 1.050 56 Y CB 0.332 38.937 38.460 0.242 0.000 1.308 56 Y HN 0.373 nan 8.280 nan 0.000 0.456 57 P HA 0.299 nan 4.420 nan 0.000 0.271 57 P C 0.732 178.197 177.300 0.275 0.000 1.220 57 P CA 0.722 63.939 63.100 0.195 0.000 0.768 57 P CB 1.073 32.848 31.700 0.125 0.000 0.848 58 T N -0.145 114.492 114.554 0.138 0.000 2.915 58 T HA -0.109 4.237 4.350 -0.006 0.000 0.269 58 T C 1.393 176.184 174.700 0.152 0.000 1.071 58 T CA 1.961 64.157 62.100 0.161 0.000 1.132 58 T CB -1.087 67.818 68.868 0.062 0.000 0.878 58 T HN 0.464 nan 8.240 nan 0.000 0.479 59 D N 0.138 120.591 120.400 0.090 0.000 2.324 59 D HA 0.304 4.940 4.640 -0.006 0.000 0.235 59 D C 1.898 178.199 176.300 0.001 0.000 1.095 59 D CA 1.063 55.090 54.000 0.045 0.000 0.871 59 D CB -0.536 40.276 40.800 0.020 0.000 0.906 59 D HN 0.479 nan 8.370 nan 0.000 0.522 60 T N -1.217 113.332 114.554 -0.009 0.000 3.019 60 T HA 0.361 4.707 4.350 -0.006 0.000 0.247 60 T C -0.295 174.111 174.700 -0.490 0.000 0.992 60 T CA 0.096 62.040 62.100 -0.260 0.000 1.036 60 T CB 0.433 69.104 68.868 -0.329 0.000 1.063 60 T HN 0.325 nan 8.240 nan 0.000 0.476 61 F N 1.920 121.893 119.950 0.039 0.000 2.563 61 F HA 0.591 5.114 4.527 -0.006 0.000 0.316 61 F C 0.231 176.038 175.800 0.013 0.000 1.076 61 F CA -1.427 56.528 58.000 -0.075 0.000 0.921 61 F CB 1.627 40.381 39.000 -0.410 0.000 1.209 61 F HN -0.108 nan 8.300 nan 0.000 0.462 62 S N 1.863 117.682 115.700 0.199 0.000 2.565 62 S HA 0.649 5.115 4.470 -0.006 0.000 0.290 62 S C -0.974 173.688 174.600 0.103 0.000 1.150 62 S CA -0.757 57.532 58.200 0.149 0.000 1.058 62 S CB 1.652 64.909 63.200 0.096 0.000 1.032 62 S HN 0.592 nan 8.310 nan 0.000 0.510 63 L N 3.701 124.994 121.223 0.117 0.000 2.342 63 L HA 0.329 4.665 4.340 -0.006 0.000 0.285 63 L C 1.270 178.166 176.870 0.044 0.000 1.095 63 L CA 0.449 55.335 54.840 0.077 0.000 0.843 63 L CB 0.395 42.527 42.059 0.122 0.000 1.201 63 L HN 0.994 nan 8.230 nan 0.000 0.445 64 S N 3.060 118.769 115.700 0.015 0.000 2.478 64 S HA 0.121 4.588 4.470 -0.006 0.000 0.222 64 S C 0.568 175.172 174.600 0.006 0.000 1.008 64 S CA 0.116 58.322 58.200 0.010 0.000 0.928 64 S CB -0.006 63.193 63.200 -0.002 0.000 0.781 64 S HN 0.725 nan 8.310 nan 0.000 0.518 65 Q N -0.221 119.581 119.800 0.003 0.000 2.403 65 Q HA 0.400 4.737 4.340 -0.006 0.000 0.267 65 Q C -2.751 173.255 176.000 0.009 0.000 0.991 65 Q CA -0.493 55.314 55.803 0.006 0.000 0.906 65 Q CB 1.697 30.433 28.738 -0.004 0.000 1.422 65 Q HN 0.180 nan 8.270 nan 0.000 0.400 66 D N 1.545 121.959 120.400 0.022 0.000 2.787 66 D HA 0.624 5.260 4.640 -0.006 0.000 0.246 66 D C -1.636 174.684 176.300 0.033 0.000 1.150 66 D CA 0.041 54.060 54.000 0.032 0.000 0.864 66 D CB 2.355 43.186 40.800 0.052 0.000 1.481 66 D HN 0.499 nan 8.370 nan 0.000 0.509 67 T N 2.896 117.470 114.554 0.033 0.000 2.993 67 T HA 0.465 4.811 4.350 -0.006 0.000 0.312 67 T C -0.830 173.898 174.700 0.046 0.000 1.115 67 T CA -0.484 61.636 62.100 0.033 0.000 1.027 67 T CB 1.172 70.050 68.868 0.018 0.000 1.116 67 T HN 0.387 nan 8.240 nan 0.000 0.464 68 I N 3.595 124.197 120.570 0.054 0.000 2.433 68 I HA 0.739 4.906 4.170 -0.006 0.000 0.292 68 I C -0.976 175.172 176.117 0.052 0.000 1.001 68 I CA -0.496 60.844 61.300 0.067 0.000 1.119 68 I CB 0.964 39.016 38.000 0.087 0.000 1.289 68 I HN 0.702 nan 8.210 nan 0.000 0.438 69 K N 6.219 126.648 120.400 0.048 0.000 2.508 69 K HA 0.841 5.158 4.320 -0.006 0.000 0.260 69 K C -1.412 175.211 176.600 0.038 0.000 0.949 69 K CA -0.885 55.424 56.287 0.037 0.000 0.834 69 K CB 1.652 34.166 32.500 0.023 0.000 1.365 69 K HN 0.536 nan 8.250 nan 0.000 0.437 70 A N 1.321 124.162 122.820 0.034 0.000 2.445 70 A HA 0.444 4.760 4.320 -0.006 0.000 0.242 70 A C 0.309 177.903 177.584 0.017 0.000 1.075 70 A CA 0.349 52.405 52.037 0.032 0.000 0.777 70 A CB -0.318 18.702 19.000 0.033 0.000 1.013 70 A HN 0.933 nan 8.150 nan 0.000 0.493 71 E N 1.354 121.558 120.200 0.007 0.000 2.414 71 E HA 0.399 4.745 4.350 -0.006 0.000 0.263 71 E C -0.690 175.908 176.600 -0.004 0.000 1.000 71 E CA -0.579 55.817 56.400 -0.007 0.000 0.914 71 E CB -0.928 28.756 29.700 -0.026 0.000 0.948 71 E HN 0.899 nan 8.360 nan 0.000 0.444 72 P HA 0.214 nan 4.420 nan 0.000 0.239 72 P C 0.473 177.769 177.300 -0.007 0.000 1.184 72 P CA 2.103 65.199 63.100 -0.006 0.000 0.760 72 P CB -0.681 31.014 31.700 -0.009 0.000 0.884 73 H N -3.851 115.213 119.070 -0.009 0.000 2.616 73 H HA 0.691 5.244 4.556 -0.006 0.000 0.229 73 H C -1.525 173.798 175.328 -0.008 0.000 1.418 73 H CA -0.121 55.921 56.048 -0.009 0.000 1.248 73 H CB -0.215 nan 29.762 nan 0.000 1.822 73 H HN 0.468 nan 8.280 nan 0.000 0.522 74 P HA 0.340 nan 4.420 nan 0.000 0.208 74 P C 1.305 178.612 177.300 0.010 0.000 1.341 74 P CA 1.216 64.321 63.100 0.007 0.000 1.235 74 P CB -1.414 nan 31.700 nan 0.000 1.764 75 S N 0.599 116.300 115.700 0.003 0.000 2.371 75 S HA 0.308 4.774 4.470 -0.006 0.000 0.221 75 S C 1.526 176.141 174.600 0.025 0.000 1.036 75 S CA 1.204 59.409 58.200 0.009 0.000 0.965 75 S CB -0.152 nan 63.200 nan 0.000 0.845 75 S HN 0.716 nan 8.310 nan 0.000 0.475 76 G N 0.197 109.014 108.800 0.028 0.000 2.510 76 G HA2 0.539 4.495 3.960 -0.006 0.000 0.280 76 G HA3 0.539 4.495 3.960 -0.006 0.000 0.280 76 G C 0.167 175.130 174.900 0.106 0.000 1.386 76 G CA -0.708 44.438 45.100 0.077 0.000 1.047 76 G HN 0.400 nan 8.290 nan 0.000 0.527 77 M N -0.164 119.546 119.600 0.184 0.000 2.245 77 M HA 0.262 4.739 4.480 -0.006 0.000 0.312 77 M C 0.849 177.240 176.300 0.152 0.000 1.070 77 M CA -0.118 55.278 55.300 0.160 0.000 1.162 77 M CB 0.302 33.003 32.600 0.168 0.000 1.448 77 M HN 0.407 nan 8.290 nan 0.000 0.446 78 V N 1.739 121.718 119.914 0.107 0.000 2.599 78 V HA 0.398 4.514 4.120 -0.006 0.000 0.300 78 V C 1.248 177.416 176.094 0.123 0.000 1.034 78 V CA 0.845 63.200 62.300 0.092 0.000 1.115 78 V CB -0.309 nan 31.823 nan 0.000 0.934 78 V HN 1.067 nan 8.190 nan 0.000 0.485 79 G N 3.302 112.171 108.800 0.115 0.000 2.184 79 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.264 79 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.264 79 G C -0.023 175.010 174.900 0.222 0.000 0.975 79 G CA 0.787 45.969 45.100 0.137 0.000 0.642 79 G HN 2.164 nan 8.290 nan 0.000 0.536 80 F N 3.165 123.141 119.950 0.044 0.000 2.646 80 F HA 0.622 5.145 4.527 -0.005 0.000 0.364 80 F C -2.218 173.605 175.800 0.038 0.000 1.137 80 F CA -2.635 55.393 58.000 0.046 0.000 1.085 80 F CB 1.868 40.893 39.000 0.042 0.000 1.331 80 F HN 0.012 nan 8.300 nan 0.000 0.472 81 P HA 0.472 nan 4.420 nan 0.000 0.284 81 P C -0.964 176.331 177.300 -0.008 0.000 1.287 81 P CA -0.436 62.560 63.100 -0.174 0.000 0.824 81 P CB 1.828 33.391 31.700 -0.229 0.000 1.180 82 S N -0.774 114.967 115.700 0.068 0.000 2.747 82 S HA 0.592 5.059 4.470 -0.006 0.000 0.300 82 S C 0.176 174.816 174.600 0.067 0.000 1.121 82 S CA -0.679 57.566 58.200 0.074 0.000 0.995 82 S CB 0.472 63.739 63.200 0.111 0.000 1.113 82 S HN 0.280 nan 8.310 nan 0.000 0.547 83 I N 1.728 122.331 120.570 0.055 0.000 2.406 83 I HA 0.464 4.630 4.170 -0.006 0.000 0.290 83 I C -0.273 175.879 176.117 0.058 0.000 0.999 83 I CA -0.690 60.635 61.300 0.040 0.000 1.124 83 I CB 1.639 39.642 38.000 0.006 0.000 1.289 83 I HN 0.356 nan 8.210 nan 0.000 0.441 84 R N 5.798 126.337 120.500 0.065 0.000 2.294 84 R HA 0.433 4.769 4.340 -0.006 0.000 0.319 84 R C -1.076 175.216 176.300 -0.012 0.000 0.984 84 R CA -0.172 55.969 56.100 0.069 0.000 0.861 84 R CB 0.888 31.285 30.300 0.161 0.000 1.104 84 R HN 0.543 nan 8.270 nan 0.000 0.451 85 E N 4.971 125.167 120.200 -0.006 0.000 2.224 85 E HA 0.380 4.726 4.350 -0.006 0.000 0.265 85 E C -0.713 175.869 176.600 -0.030 0.000 0.878 85 E CA -0.644 55.732 56.400 -0.039 0.000 0.759 85 E CB 2.093 31.773 29.700 -0.035 0.000 1.164 85 E HN 0.505 nan 8.360 nan 0.000 0.414 86 I N 2.456 122.991 120.570 -0.057 0.000 2.436 86 I HA 0.224 4.390 4.170 -0.006 0.000 0.289 86 I C -0.408 175.655 176.117 -0.091 0.000 1.010 86 I CA -0.647 60.624 61.300 -0.049 0.000 1.098 86 I CB 1.741 39.719 38.000 -0.035 0.000 1.266 86 I HN 0.276 nan 8.210 nan 0.000 0.434 87 Q N 6.825 126.579 119.800 -0.077 0.000 2.333 87 Q HA 0.650 4.986 4.340 -0.006 0.000 0.268 87 Q C -1.308 174.623 176.000 -0.114 0.000 1.007 87 Q CA -0.674 55.071 55.803 -0.096 0.000 0.810 87 Q CB 2.899 31.602 28.738 -0.060 0.000 1.264 87 Q HN 0.534 nan 8.270 nan 0.000 0.452 88 L N 2.128 123.239 121.223 -0.187 0.000 2.329 88 L HA 0.589 4.925 4.340 -0.006 0.000 0.279 88 L C -0.393 176.440 176.870 -0.062 0.000 1.014 88 L CA -0.765 53.939 54.840 -0.227 0.000 0.814 88 L CB 1.830 43.493 42.059 -0.659 0.000 1.257 88 L HN 0.403 nan 8.230 nan 0.000 0.424 89 K N 3.778 124.220 120.400 0.070 0.000 2.292 89 K HA 0.515 4.831 4.320 -0.006 0.000 0.257 89 K C -2.621 174.139 176.600 0.266 0.000 0.940 89 K CA -1.836 54.528 56.287 0.128 0.000 0.811 89 K CB 2.143 34.673 32.500 0.050 0.000 1.120 89 K HN 0.135 nan 8.250 nan 0.000 0.428 90 P HA -0.010 nan 4.420 nan 0.000 0.268 90 P C 0.030 177.419 177.300 0.148 0.000 1.204 90 P CA 0.065 63.262 63.100 0.163 0.000 0.768 90 P CB 0.643 32.490 31.700 0.245 0.000 0.842 91 L N 1.771 123.031 121.223 0.062 0.000 2.253 91 L HA 0.131 4.467 4.340 -0.006 0.000 0.205 91 L C 0.853 177.888 176.870 0.275 0.000 1.078 91 L CA 1.234 56.149 54.840 0.124 0.000 0.805 91 L CB -0.027 42.059 42.059 0.044 0.000 0.963 91 L HN 0.383 nan 8.230 nan 0.000 0.459 92 K N -0.669 119.791 120.400 0.100 0.000 2.477 92 K HA 0.402 4.718 4.320 -0.006 0.000 0.255 92 K C -0.914 175.473 176.600 -0.357 0.000 0.952 92 K CA -0.712 55.518 56.287 -0.096 0.000 0.826 92 K CB 2.935 35.368 32.500 -0.111 0.000 1.331 92 K HN -0.193 nan 8.250 nan 0.000 0.437 93 V N -1.034 118.498 119.914 -0.636 0.000 3.003 93 V HA 0.882 4.999 4.120 -0.006 0.000 0.305 93 V C 0.494 176.416 176.094 -0.286 0.000 1.078 93 V CA 0.513 62.507 62.300 -0.510 0.000 1.083 93 V CB 0.479 31.968 31.823 -0.555 0.000 1.039 93 V HN 1.020 nan 8.190 nan 0.000 0.481 94 G N 2.191 110.863 108.800 -0.214 0.000 2.325 94 G HA2 0.311 4.267 3.960 -0.006 0.000 0.285 94 G HA3 0.311 4.267 3.960 -0.006 0.000 0.285 94 G C -0.631 174.194 174.900 -0.126 0.000 1.303 94 G CA -0.292 44.719 45.100 -0.149 0.000 0.970 94 G HN 1.143 nan 8.290 nan 0.000 0.490 95 T N 0.210 114.708 114.554 -0.093 0.000 2.823 95 T HA 0.779 5.126 4.350 -0.006 0.000 0.279 95 T C -0.118 174.555 174.700 -0.045 0.000 0.998 95 T CA 0.300 62.358 62.100 -0.069 0.000 0.994 95 T CB 1.750 70.587 68.868 -0.051 0.000 0.960 95 T HN 1.066 nan 8.240 nan 0.000 0.448 96 T N 0.970 115.519 114.554 -0.009 0.000 2.787 96 T HA 0.666 5.012 4.350 -0.006 0.000 0.297 96 T C -1.415 173.351 174.700 0.111 0.000 1.221 96 T CA -0.405 61.724 62.100 0.049 0.000 1.006 96 T CB 1.937 70.825 68.868 0.033 0.000 1.328 96 T HN 0.538 nan 8.240 nan 0.000 0.509 97 T N 2.041 116.686 114.554 0.152 0.000 2.886 97 T HA 0.671 5.018 4.350 -0.006 0.000 0.292 97 T C -0.866 173.957 174.700 0.205 0.000 1.012 97 T CA -0.440 61.749 62.100 0.149 0.000 0.982 97 T CB 0.767 69.693 68.868 0.098 0.000 1.018 97 T HN 0.501 nan 8.240 nan 0.000 0.451 98 I N 2.867 123.550 120.570 0.188 0.000 2.433 98 I HA 0.473 4.639 4.170 -0.006 0.000 0.292 98 I C -0.111 176.074 176.117 0.114 0.000 1.001 98 I CA -0.833 60.588 61.300 0.201 0.000 1.119 98 I CB 1.694 39.801 38.000 0.178 0.000 1.289 98 I HN 0.276 nan 8.210 nan 0.000 0.438 99 K N 6.576 127.042 120.400 0.109 0.000 2.324 99 K HA 0.665 4.981 4.320 -0.006 0.000 0.253 99 K C -1.406 175.242 176.600 0.081 0.000 0.932 99 K CA -0.831 55.480 56.287 0.040 0.000 0.799 99 K CB 2.522 35.048 32.500 0.044 0.000 1.154 99 K HN 0.311 nan 8.250 nan 0.000 0.425 100 L N 1.465 122.727 121.223 0.065 0.000 2.362 100 L HA 0.624 4.961 4.340 -0.006 0.000 0.271 100 L C 0.285 177.335 176.870 0.300 0.000 1.002 100 L CA -0.515 54.450 54.840 0.209 0.000 0.818 100 L CB 1.768 43.936 42.059 0.182 0.000 1.298 100 L HN 0.831 nan 8.230 nan 0.000 0.420 101 G N 1.072 110.087 108.800 0.358 0.000 2.617 101 G HA2 0.439 4.395 3.960 -0.006 0.000 0.306 101 G HA3 0.439 4.395 3.960 -0.006 0.000 0.306 101 G C -2.110 172.903 174.900 0.189 0.000 1.360 101 G CA -0.253 44.997 45.100 0.250 0.000 0.983 101 G HN 0.363 nan 8.290 nan 0.000 0.496 102 Y N 2.879 122.999 120.300 -0.300 0.000 2.385 102 Y HA 0.600 5.146 4.550 -0.006 0.000 0.341 102 Y C 0.373 176.172 175.900 -0.168 0.000 0.965 102 Y CA -0.894 56.819 58.100 -0.646 0.000 1.180 102 Y CB 1.081 38.771 38.460 -1.283 0.000 1.139 102 Y HN 0.760 nan 8.280 nan 0.000 0.502 103 S N 5.013 120.557 115.700 -0.259 0.000 2.615 103 S HA 0.674 5.140 4.470 -0.006 0.000 0.269 103 S C -1.162 173.208 174.600 -0.384 0.000 1.161 103 S CA -1.393 56.725 58.200 -0.137 0.000 0.817 103 S CB 1.779 64.929 63.200 -0.083 0.000 1.131 103 S HN 0.639 nan 8.310 nan 0.000 0.467 104 R N 0.880 121.041 120.500 -0.565 0.000 2.560 104 R HA 0.430 4.766 4.340 -0.006 0.000 0.270 104 R C -1.304 174.825 176.300 -0.286 0.000 1.074 104 R CA -1.892 53.873 56.100 -0.559 0.000 1.140 104 R CB 0.241 30.149 30.300 -0.653 0.000 1.073 104 R HN 0.550 nan 8.270 nan 0.000 0.527 105 P HA -0.172 nan 4.420 nan 0.000 0.216 105 P C 0.514 177.747 177.300 -0.112 0.000 1.153 105 P CA 1.350 64.369 63.100 -0.135 0.000 0.844 105 P CB -0.012 31.622 31.700 -0.110 0.000 0.787 106 W N 0.966 122.192 121.300 -0.123 0.000 1.830 106 W HA 0.524 5.181 4.660 -0.006 0.000 0.461 106 W C 0.545 177.012 176.519 -0.086 0.000 0.613 106 W CA -0.336 56.953 57.345 -0.093 0.000 2.422 106 W CB -1.526 27.880 29.460 -0.090 0.000 1.059 106 W HN 0.171 nan 8.180 nan 0.000 0.479 107 E N 0.542 120.694 120.200 -0.080 0.000 2.151 107 E HA 0.567 4.913 4.350 -0.006 0.000 0.275 107 E C 0.362 176.937 176.600 -0.042 0.000 0.936 107 E CA -0.312 56.050 56.400 -0.062 0.000 0.777 107 E CB 0.960 30.620 29.700 -0.066 0.000 1.108 107 E HN 0.933 nan 8.360 nan 0.000 0.401 108 K N 0.657 121.037 120.400 -0.033 0.000 3.006 108 K HA 0.502 4.819 4.320 -0.006 0.000 0.265 108 K C 1.471 178.061 176.600 -0.017 0.000 1.279 108 K CA 0.333 56.606 56.287 -0.023 0.000 1.229 108 K CB -1.182 31.306 32.500 -0.020 0.000 1.555 108 K HN 2.148 nan 8.250 nan 0.000 0.300 109 G N -1.240 107.550 108.800 -0.017 0.000 2.175 109 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.265 109 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.265 109 G C 0.814 175.711 174.900 -0.005 0.000 0.979 109 G CA 1.253 46.347 45.100 -0.009 0.000 0.663 109 G HN 1.331 nan 8.290 nan 0.000 0.533 110 K N -0.399 119.996 120.400 -0.009 0.000 2.185 110 K HA 0.692 5.009 4.320 -0.006 0.000 0.245 110 K C 0.708 177.310 176.600 0.004 0.000 1.035 110 K CA 1.328 57.614 56.287 -0.003 0.000 0.847 110 K CB -0.541 31.955 32.500 -0.007 0.000 1.056 110 K HN 2.007 nan 8.250 nan 0.000 0.518 111 E N 1.951 122.157 120.200 0.011 0.000 2.360 111 E HA 0.390 4.737 4.350 -0.006 0.000 0.269 111 E C -1.643 174.971 176.600 0.024 0.000 1.022 111 E CA -1.356 55.055 56.400 0.019 0.000 0.887 111 E CB -0.574 29.139 29.700 0.022 0.000 0.990 111 E HN 0.660 nan 8.360 nan 0.000 0.426 112 P HA 0.164 nan 4.420 nan 0.000 0.274 112 P C 0.806 178.134 177.300 0.047 0.000 1.246 112 P CA -0.650 62.472 63.100 0.037 0.000 0.795 112 P CB 0.932 32.659 31.700 0.046 0.000 1.006 113 L N 0.330 121.590 121.223 0.061 0.000 1.989 113 L HA -0.081 4.256 4.340 -0.006 0.000 0.211 113 L C 0.873 177.762 176.870 0.032 0.000 1.071 113 L CA 1.989 56.856 54.840 0.044 0.000 0.749 113 L CB -0.252 41.809 42.059 0.004 0.000 0.890 113 L HN 0.327 nan 8.230 nan 0.000 0.431 114 R N -0.941 119.582 120.500 0.038 0.000 2.744 114 R HA 0.562 4.899 4.340 -0.006 0.000 0.279 114 R C -0.903 175.461 176.300 0.106 0.000 0.977 114 R CA -0.486 55.646 56.100 0.054 0.000 0.906 114 R CB 1.862 32.182 30.300 0.034 0.000 1.197 114 R HN 0.035 nan 8.270 nan 0.000 0.463 115 S N 1.489 117.259 115.700 0.116 0.000 2.566 115 S HA 0.717 5.184 4.470 -0.006 0.000 0.298 115 S C -0.611 174.023 174.600 0.056 0.000 1.083 115 S CA -0.698 57.573 58.200 0.119 0.000 0.978 115 S CB 1.790 65.022 63.200 0.053 0.000 1.073 115 S HN 0.308 nan 8.310 nan 0.000 0.491 116 L N 1.604 122.817 121.223 -0.016 0.000 2.370 116 L HA 0.688 5.024 4.340 -0.006 0.000 0.266 116 L C -0.690 175.909 176.870 -0.451 0.000 1.002 116 L CA -0.612 54.041 54.840 -0.312 0.000 0.818 116 L CB 2.531 44.345 42.059 -0.408 0.000 1.325 116 L HN 0.548 nan 8.230 nan 0.000 0.418 117 T N 0.409 114.553 114.554 -0.683 0.000 2.881 117 T HA 0.644 4.990 4.350 -0.006 0.000 0.290 117 T C -1.410 172.943 174.700 -0.578 0.000 1.000 117 T CA -0.603 61.190 62.100 -0.512 0.000 0.978 117 T CB 1.219 69.893 68.868 -0.323 0.000 0.997 117 T HN 0.173 nan 8.240 nan 0.000 0.443 118 Y N 0.424 120.685 120.300 -0.065 0.000 2.425 118 Y HA 0.594 5.142 4.550 -0.005 0.000 0.344 118 Y C 0.364 176.256 175.900 -0.014 0.000 0.969 118 Y CA -1.095 56.975 58.100 -0.049 0.000 1.052 118 Y CB 1.942 40.358 38.460 -0.073 0.000 1.215 118 Y HN 0.510 nan 8.280 nan 0.000 0.451 119 S N 2.064 117.853 115.700 0.148 0.000 2.462 119 S HA 0.724 5.190 4.470 -0.006 0.000 0.294 119 S C -0.758 173.858 174.600 0.026 0.000 1.144 119 S CA -0.758 57.488 58.200 0.076 0.000 1.088 119 S CB 1.172 64.398 63.200 0.044 0.000 1.009 119 S HN 0.355 nan 8.310 nan 0.000 0.484 120 V N 3.421 123.348 119.914 0.021 0.000 2.531 120 V HA 0.457 4.573 4.120 -0.006 0.000 0.301 120 V C -0.579 175.463 176.094 -0.087 0.000 1.034 120 V CA -0.746 61.541 62.300 -0.022 0.000 0.865 120 V CB 1.851 33.747 31.823 0.122 0.000 0.995 120 V HN 0.671 nan 8.190 nan 0.000 0.424 121 V N 6.144 125.930 119.914 -0.214 0.000 2.357 121 V HA 0.490 4.606 4.120 -0.006 0.000 0.284 121 V C -0.172 175.842 176.094 -0.133 0.000 1.018 121 V CA -0.320 61.852 62.300 -0.214 0.000 0.841 121 V CB 1.515 33.101 31.823 -0.396 0.000 0.991 121 V HN 0.705 nan 8.190 nan 0.000 0.437 122 I N 5.510 126.020 120.570 -0.101 0.000 2.330 122 I HA 0.601 4.768 4.170 -0.006 0.000 0.286 122 I C 0.733 176.789 176.117 -0.100 0.000 1.025 122 I CA 0.027 61.279 61.300 -0.081 0.000 1.197 122 I CB 0.919 38.853 38.000 -0.108 0.000 1.358 122 I HN 0.789 nan 8.210 nan 0.000 0.467 123 R N 0.000 120.473 120.500 -0.046 0.000 2.786 123 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 123 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 123 R CB 0.000 30.312 30.300 0.019 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535