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 1njh_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKAIIKED VQASLERYAD RPVYIHLETT TGXXXXXXXX XXXTVVAYIR DATA SEQUENCE NAKVTYHQAK IKGNGPYRVG LKTEEGWIYA EGLTEYTVDE ENRLLXAGHL DATA SEQUENCE PGGKLAISLQ ISEKPFTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.495 175.510 -0.025 0.000 1.280 -1 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 -1 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 3 A N 3.282 126.172 122.820 0.117 0.000 2.565 3 A HA 0.150 4.462 4.320 -0.014 0.000 0.237 3 A C 0.296 178.042 177.584 0.270 0.000 1.053 3 A CA 0.185 52.326 52.037 0.173 0.000 0.755 3 A CB -0.427 18.651 19.000 0.131 0.000 0.980 3 A HN 0.580 nan 8.150 nan 0.000 0.506 4 I N 2.161 122.869 120.570 0.229 0.000 2.668 4 I HA -0.044 4.118 4.170 -0.014 0.000 0.285 4 I C 0.027 176.058 176.117 -0.144 0.000 1.168 4 I CA 0.788 62.075 61.300 -0.022 0.000 1.424 4 I CB 0.254 38.050 38.000 -0.341 0.000 1.377 4 I HN 0.446 nan 8.210 nan 0.000 0.560 5 I N 7.921 128.357 120.570 -0.223 0.000 2.337 5 I HA 0.109 4.271 4.170 -0.014 0.000 0.285 5 I C 1.295 177.206 176.117 -0.343 0.000 1.041 5 I CA -0.377 60.834 61.300 -0.147 0.000 1.199 5 I CB 1.007 39.028 38.000 0.035 0.000 1.370 5 I HN 0.655 nan 8.210 nan 0.000 0.470 6 K N 3.604 123.779 120.400 -0.376 0.000 2.071 6 K HA -0.276 4.036 4.320 -0.014 0.000 0.217 6 K C 1.431 177.894 176.600 -0.228 0.000 1.054 6 K CA 2.122 58.181 56.287 -0.380 0.000 0.937 6 K CB 0.230 32.601 32.500 -0.216 0.000 0.719 6 K HN 0.495 nan 8.250 nan 0.000 0.454 7 E N 0.432 120.554 120.200 -0.129 0.000 2.153 7 E HA -0.165 4.177 4.350 -0.014 0.000 0.194 7 E C 1.545 178.102 176.600 -0.073 0.000 0.988 7 E CA 1.415 57.770 56.400 -0.075 0.000 0.811 7 E CB -0.172 29.508 29.700 -0.034 0.000 0.746 7 E HN 0.358 nan 8.360 nan 0.000 0.466 8 D N -0.807 119.541 120.400 -0.087 0.000 2.123 8 D HA -0.083 4.549 4.640 -0.014 0.000 0.200 8 D C 1.739 177.991 176.300 -0.079 0.000 0.976 8 D CA 0.619 54.599 54.000 -0.032 0.000 0.831 8 D CB 0.151 40.993 40.800 0.071 0.000 0.974 8 D HN 0.003 nan 8.370 nan 0.000 0.469 9 V N 0.309 120.061 119.914 -0.269 0.000 2.358 9 V HA -0.223 3.889 4.120 -0.014 0.000 0.246 9 V C 2.465 178.497 176.094 -0.103 0.000 1.047 9 V CA 1.744 63.882 62.300 -0.269 0.000 1.035 9 V CB -0.652 30.887 31.823 -0.473 0.000 0.658 9 V HN 0.225 nan 8.190 nan 0.000 0.452 10 Q N 0.823 120.559 119.800 -0.106 0.000 2.096 10 Q HA -0.183 4.149 4.340 -0.014 0.000 0.204 10 Q C 2.111 178.113 176.000 0.003 0.000 0.982 10 Q CA 2.425 58.204 55.803 -0.040 0.000 0.850 10 Q CB -0.667 28.047 28.738 -0.040 0.000 0.901 10 Q HN 0.587 nan 8.270 nan 0.000 0.422 11 A N -0.638 122.179 122.820 -0.005 0.000 1.933 11 A HA -0.161 4.151 4.320 -0.014 0.000 0.218 11 A C 2.297 179.894 177.584 0.022 0.000 1.175 11 A CA 1.843 53.885 52.037 0.009 0.000 0.628 11 A CB -1.035 17.968 19.000 0.004 0.000 0.814 11 A HN 0.454 nan 8.150 nan 0.000 0.444 12 S N -0.623 115.107 115.700 0.050 0.000 2.383 12 S HA -0.050 4.412 4.470 -0.014 0.000 0.227 12 S C 1.920 176.638 174.600 0.197 0.000 1.026 12 S CA 1.218 59.479 58.200 0.101 0.000 0.981 12 S CB -0.466 62.848 63.200 0.189 0.000 0.818 12 S HN 0.494 nan 8.310 nan 0.000 0.472 13 L N 1.090 122.435 121.223 0.202 0.000 2.017 13 L HA -0.085 4.246 4.340 -0.014 0.000 0.208 13 L C 2.564 179.634 176.870 0.332 0.000 1.073 13 L CA 1.588 56.611 54.840 0.305 0.000 0.745 13 L CB -0.605 41.538 42.059 0.139 0.000 0.894 13 L HN 0.378 nan 8.230 nan 0.000 0.432 14 E N -0.308 119.995 120.200 0.172 0.000 2.265 14 E HA -0.239 4.103 4.350 -0.014 0.000 0.196 14 E C 2.185 178.810 176.600 0.041 0.000 0.996 14 E CA 0.526 57.000 56.400 0.123 0.000 0.832 14 E CB -0.146 29.591 29.700 0.063 0.000 0.756 14 E HN 0.347 nan 8.360 nan 0.000 0.491 15 R N 0.450 120.930 120.500 -0.033 0.000 2.081 15 R HA -0.160 4.172 4.340 -0.014 0.000 0.235 15 R C 1.191 177.325 176.300 -0.277 0.000 1.131 15 R CA 1.376 57.346 56.100 -0.216 0.000 0.960 15 R CB -0.052 30.007 30.300 -0.403 0.000 0.856 15 R HN 0.240 nan 8.270 nan 0.000 0.436 16 Y N -0.121 120.187 120.300 0.013 0.000 2.466 16 Y HA 0.327 4.868 4.550 -0.015 0.000 0.272 16 Y C 0.778 176.429 175.900 -0.415 0.000 1.169 16 Y CA -0.040 58.002 58.100 -0.096 0.000 1.285 16 Y CB 0.096 38.577 38.460 0.034 0.000 1.078 16 Y HN 0.088 nan 8.280 nan 0.000 0.523 17 A N 0.263 122.940 122.820 -0.239 0.000 2.407 17 A HA 0.283 4.595 4.320 -0.014 0.000 0.248 17 A C 0.689 178.120 177.584 -0.254 0.000 1.082 17 A CA 0.178 51.953 52.037 -0.436 0.000 0.785 17 A CB -0.064 18.917 19.000 -0.032 0.000 1.020 17 A HN 0.581 nan 8.150 nan 0.000 0.489 18 D N -1.282 118.974 120.400 -0.241 0.000 3.006 18 D HA -0.161 4.471 4.640 -0.014 0.000 0.205 18 D C 0.167 176.403 176.300 -0.108 0.000 1.075 18 D CA 1.895 55.827 54.000 -0.112 0.000 1.000 18 D CB -1.271 39.495 40.800 -0.056 0.000 1.097 18 D HN 0.993 nan 8.370 nan 0.000 0.426 19 R N -1.225 119.186 120.500 -0.149 0.000 2.740 19 R HA 0.699 5.031 4.340 -0.014 0.000 0.273 19 R C -3.329 172.901 176.300 -0.116 0.000 0.998 19 R CA -1.759 54.281 56.100 -0.099 0.000 0.900 19 R CB 1.326 31.587 30.300 -0.065 0.000 1.223 19 R HN -0.302 nan 8.270 nan 0.000 0.466 20 P HA 0.010 nan 4.420 nan 0.000 0.263 20 P C -0.704 176.517 177.300 -0.133 0.000 1.195 20 P CA -0.254 62.769 63.100 -0.128 0.000 0.762 20 P CB 0.898 32.523 31.700 -0.126 0.000 0.799 21 V N 1.501 121.315 119.914 -0.167 0.000 3.160 21 V HA 0.581 4.693 4.120 -0.014 0.000 0.310 21 V C -1.329 174.638 176.094 -0.211 0.000 1.181 21 V CA -1.106 61.132 62.300 -0.104 0.000 1.047 21 V CB 1.687 33.507 31.823 -0.004 0.000 1.068 21 V HN 0.241 nan 8.190 nan 0.000 0.441 22 Y N 1.046 121.361 120.300 0.025 0.000 2.387 22 Y HA 0.785 5.329 4.550 -0.011 0.000 0.336 22 Y C 0.227 176.265 175.900 0.229 0.000 1.067 22 Y CA -0.656 57.503 58.100 0.099 0.000 1.114 22 Y CB 1.829 40.322 38.460 0.056 0.000 1.208 22 Y HN 0.534 nan 8.280 nan 0.000 0.458 23 I N 3.027 123.806 120.570 0.348 0.000 2.569 23 I HA 0.250 4.412 4.170 -0.014 0.000 0.296 23 I C -0.843 175.347 176.117 0.121 0.000 1.028 23 I CA -0.812 60.634 61.300 0.244 0.000 1.082 23 I CB 1.980 40.037 38.000 0.094 0.000 1.264 23 I HN 0.584 nan 8.210 nan 0.000 0.429 24 H N 6.798 125.758 119.070 -0.184 0.000 2.539 24 H HA 0.536 5.083 4.556 -0.014 0.000 0.332 24 H C -2.008 173.138 175.328 -0.303 0.000 1.031 24 H CA -0.711 55.087 56.048 -0.416 0.000 1.206 24 H CB 2.132 31.384 29.762 -0.851 0.000 1.446 24 H HN 0.392 nan 8.280 nan 0.000 0.496 25 L N 5.331 126.142 121.223 -0.686 0.000 2.439 25 L HA 0.391 4.723 4.340 -0.014 0.000 0.270 25 L C -1.214 175.366 176.870 -0.485 0.000 0.972 25 L CA -0.250 54.353 54.840 -0.396 0.000 0.836 25 L CB 1.728 43.658 42.059 -0.213 0.000 1.255 25 L HN 0.819 nan 8.230 nan 0.000 0.404 26 E N 2.558 122.587 120.200 -0.285 0.000 2.356 26 E HA 0.731 5.072 4.350 -0.014 0.000 0.275 26 E C -1.627 174.969 176.600 -0.007 0.000 0.904 26 E CA -0.569 55.751 56.400 -0.134 0.000 0.757 26 E CB 2.023 31.698 29.700 -0.042 0.000 1.232 26 E HN 0.634 nan 8.360 nan 0.000 0.442 27 T N 0.340 114.915 114.554 0.035 0.000 2.861 27 T HA 0.668 5.010 4.350 -0.014 0.000 0.287 27 T C -0.291 174.447 174.700 0.062 0.000 1.003 27 T CA -0.648 61.477 62.100 0.042 0.000 0.977 27 T CB 1.509 70.394 68.868 0.027 0.000 0.996 27 T HN 0.464 nan 8.240 nan 0.000 0.448 28 T N -0.683 113.908 114.554 0.063 0.000 2.901 28 T HA 0.915 5.256 4.350 -0.014 0.000 0.293 28 T C -0.151 174.585 174.700 0.059 0.000 1.084 28 T CA -0.626 61.510 62.100 0.060 0.000 1.008 28 T CB 1.836 70.740 68.868 0.060 0.000 1.170 28 T HN 1.167 nan 8.240 nan 0.000 0.509 29 T N -2.046 112.538 114.554 0.050 0.000 2.754 29 T HA 0.842 5.184 4.350 -0.014 0.000 0.296 29 T C 0.102 174.829 174.700 0.045 0.000 1.205 29 T CA -0.488 61.642 62.100 0.050 0.000 1.009 29 T CB 1.385 70.274 68.868 0.034 0.000 1.368 29 T HN 1.166 nan 8.240 nan 0.000 0.509 43 V N 3.400 123.318 119.914 0.007 0.000 2.637 43 V HA 0.283 4.394 4.120 -0.014 0.000 0.296 43 V C 1.192 177.298 176.094 0.021 0.000 1.046 43 V CA 0.021 62.336 62.300 0.024 0.000 1.066 43 V CB 1.240 33.057 31.823 -0.010 0.000 0.968 43 V HN 0.927 nan 8.190 nan 0.000 0.483 44 V N 3.290 123.229 119.914 0.042 0.000 2.721 44 V HA 0.449 4.560 4.120 -0.014 0.000 0.236 44 V C 0.691 176.812 176.094 0.044 0.000 1.116 44 V CA 1.060 63.380 62.300 0.033 0.000 1.148 44 V CB 0.406 32.248 31.823 0.032 0.000 0.886 44 V HN 0.889 nan 8.190 nan 0.000 0.490 45 A N -0.933 121.925 122.820 0.064 0.000 2.414 45 A HA 0.798 5.110 4.320 -0.014 0.000 0.306 45 A C -1.805 175.860 177.584 0.135 0.000 1.054 45 A CA -0.368 51.714 52.037 0.075 0.000 0.724 45 A CB 1.546 20.570 19.000 0.041 0.000 1.267 45 A HN 0.372 nan 8.150 nan 0.000 0.418 46 Y N 1.293 121.558 120.300 -0.058 0.000 2.399 46 Y HA 0.620 5.162 4.550 -0.013 0.000 0.327 46 Y C -1.629 174.204 175.900 -0.112 0.000 1.111 46 Y CA -0.584 57.452 58.100 -0.106 0.000 1.047 46 Y CB 1.434 39.860 38.460 -0.056 0.000 1.259 46 Y HN 0.788 nan 8.280 nan 0.000 0.434 47 I N 7.445 127.812 120.570 -0.339 0.000 2.478 47 I HA 0.567 4.729 4.170 -0.014 0.000 0.287 47 I C -1.538 174.283 176.117 -0.494 0.000 1.042 47 I CA -0.750 60.409 61.300 -0.235 0.000 1.067 47 I CB 1.016 38.947 38.000 -0.115 0.000 1.233 47 I HN 0.788 nan 8.210 nan 0.000 0.431 48 R N 6.374 126.711 120.500 -0.272 0.000 2.534 48 R HA 0.422 4.754 4.340 -0.014 0.000 0.301 48 R C -0.346 176.009 176.300 0.092 0.000 0.961 48 R CA -0.358 55.654 56.100 -0.147 0.000 0.871 48 R CB 0.905 31.186 30.300 -0.033 0.000 1.170 48 R HN 0.773 nan 8.270 nan 0.000 0.446 49 N N 0.946 119.778 118.700 0.219 0.000 2.740 49 N HA -0.195 4.537 4.740 -0.014 0.000 0.248 49 N C -1.233 174.458 175.510 0.302 0.000 1.062 49 N CA 1.212 54.485 53.050 0.372 0.000 0.704 49 N CB -1.033 37.638 38.487 0.306 0.000 0.968 49 N HN 0.678 nan 8.380 nan 0.000 0.547 50 A N 0.359 123.284 122.820 0.175 0.000 2.401 50 A HA 0.349 4.661 4.320 -0.014 0.000 0.259 50 A C 0.685 178.295 177.584 0.044 0.000 1.103 50 A CA -0.153 51.937 52.037 0.089 0.000 0.789 50 A CB 0.656 19.681 19.000 0.041 0.000 1.035 50 A HN 0.259 nan 8.150 nan 0.000 0.491 51 K N 1.946 122.316 120.400 -0.049 0.000 2.240 51 K HA 0.556 4.868 4.320 -0.014 0.000 0.271 51 K C -0.724 175.799 176.600 -0.127 0.000 1.018 51 K CA -0.363 55.779 56.287 -0.241 0.000 0.874 51 K CB 0.937 33.244 32.500 -0.321 0.000 1.098 51 K HN 0.765 nan 8.250 nan 0.000 0.458 52 V N -0.163 119.682 119.914 -0.114 0.000 3.159 52 V HA 0.630 4.741 4.120 -0.014 0.000 0.308 52 V C -1.052 175.018 176.094 -0.039 0.000 1.190 52 V CA -0.690 61.588 62.300 -0.036 0.000 1.037 52 V CB 2.126 33.969 31.823 0.035 0.000 1.060 52 V HN 0.645 nan 8.190 nan 0.000 0.437 53 T N 2.995 117.542 114.554 -0.013 0.000 2.847 53 T HA 0.665 5.007 4.350 -0.014 0.000 0.291 53 T C -1.125 173.588 174.700 0.023 0.000 0.998 53 T CA -0.176 61.895 62.100 -0.050 0.000 0.967 53 T CB 0.671 69.514 68.868 -0.042 0.000 0.954 53 T HN 1.012 nan 8.240 nan 0.000 0.441 54 Y N 0.782 121.061 120.300 -0.036 0.000 2.387 54 Y HA 0.654 5.195 4.550 -0.015 0.000 0.336 54 Y C 0.885 176.738 175.900 -0.078 0.000 1.067 54 Y CA -1.173 56.850 58.100 -0.129 0.000 1.114 54 Y CB 0.626 39.005 38.460 -0.135 0.000 1.208 54 Y HN 0.777 nan 8.280 nan 0.000 0.458 55 H N -1.317 117.833 119.070 0.133 0.000 2.750 55 H HA 0.424 4.977 4.556 -0.005 0.000 0.263 55 H C -0.340 175.049 175.328 0.103 0.000 0.964 55 H CA -0.152 55.932 56.048 0.060 0.000 1.205 55 H CB 0.485 30.242 29.762 -0.007 0.000 1.454 55 H HN 0.459 nan 8.280 nan 0.000 0.503 56 Q N 0.737 120.535 119.800 -0.002 0.000 2.359 56 Q HA 0.762 5.094 4.340 -0.014 0.000 0.274 56 Q C -1.346 174.665 176.000 0.018 0.000 1.074 56 Q CA -0.636 55.193 55.803 0.044 0.000 0.810 56 Q CB 2.982 31.724 28.738 0.007 0.000 1.342 56 Q HN 0.445 nan 8.270 nan 0.000 0.427 57 A N 1.862 124.707 122.820 0.041 0.000 2.517 57 A HA 0.755 5.067 4.320 -0.014 0.000 0.297 57 A C -1.441 176.145 177.584 0.003 0.000 1.050 57 A CA -0.567 51.444 52.037 -0.044 0.000 0.694 57 A CB 1.828 20.782 19.000 -0.075 0.000 1.277 57 A HN 0.538 nan 8.150 nan 0.000 0.400 58 K N 1.996 122.393 120.400 -0.005 0.000 2.543 58 K HA 0.609 4.921 4.320 -0.014 0.000 0.255 58 K C -1.923 174.685 176.600 0.013 0.000 0.934 58 K CA -0.483 55.815 56.287 0.019 0.000 0.810 58 K CB 1.833 34.362 32.500 0.048 0.000 1.315 58 K HN 0.821 nan 8.250 nan 0.000 0.433 59 I N 3.649 124.217 120.570 -0.002 0.000 2.359 59 I HA 0.405 4.567 4.170 -0.014 0.000 0.294 59 I C -1.211 174.936 176.117 0.049 0.000 0.987 59 I CA -0.294 61.002 61.300 -0.006 0.000 1.225 59 I CB 0.767 38.712 38.000 -0.091 0.000 1.366 59 I HN 0.610 nan 8.210 nan 0.000 0.466 60 K N 4.928 125.391 120.400 0.104 0.000 2.395 60 K HA 0.879 5.191 4.320 -0.014 0.000 0.245 60 K C -0.444 176.267 176.600 0.186 0.000 1.017 60 K CA -0.601 55.764 56.287 0.130 0.000 0.852 60 K CB 1.963 34.523 32.500 0.101 0.000 1.311 60 K HN 0.930 nan 8.250 nan 0.000 0.452 61 G N 0.637 109.511 108.800 0.123 0.000 2.592 61 G HA2 -0.178 3.774 3.960 -0.014 0.000 0.684 61 G HA3 -0.178 3.774 3.960 -0.014 0.000 0.684 61 G C -0.660 174.233 174.900 -0.011 0.000 1.291 61 G CA -0.687 44.420 45.100 0.013 0.000 0.891 61 G HN 0.625 nan 8.290 nan 0.000 0.544 62 N N 0.763 119.319 118.700 -0.241 0.000 2.170 62 N HA 0.434 5.166 4.740 -0.014 0.000 0.222 62 N C 0.705 175.885 175.510 -0.549 0.000 1.218 62 N CA 0.974 53.901 53.050 -0.205 0.000 0.889 62 N CB 1.424 39.868 38.487 -0.072 0.000 1.083 62 N HN 2.141 nan 8.380 nan 0.000 0.520 63 G N 2.533 110.667 108.800 -1.109 0.000 3.306 63 G HA2 -0.079 3.872 3.960 -0.014 0.000 0.672 63 G HA3 -0.079 3.872 3.960 -0.014 0.000 0.672 63 G C -2.820 171.834 174.900 -0.410 0.000 1.212 63 G CA -1.043 43.515 45.100 -0.903 0.000 1.150 63 G HN -0.033 nan 8.290 nan 0.000 0.509 64 P HA 0.583 nan 4.420 nan 0.000 0.274 64 P C -0.321 176.661 177.300 -0.529 0.000 1.264 64 P CA -0.173 62.738 63.100 -0.316 0.000 0.795 64 P CB 0.288 31.919 31.700 -0.116 0.000 1.064 65 Y N -1.151 119.125 120.300 -0.040 0.000 2.621 65 Y HA 0.578 5.120 4.550 -0.014 0.000 0.334 65 Y C 0.715 176.564 175.900 -0.086 0.000 1.074 65 Y CA -0.791 57.277 58.100 -0.053 0.000 1.149 65 Y CB 1.686 40.108 38.460 -0.063 0.000 1.302 65 Y HN 0.198 nan 8.280 nan 0.000 0.501 66 R N 0.052 120.601 120.500 0.081 0.000 2.628 66 R HA 0.845 5.177 4.340 -0.014 0.000 0.288 66 R C -2.270 173.990 176.300 -0.067 0.000 0.980 66 R CA -0.878 55.170 56.100 -0.086 0.000 0.891 66 R CB 1.611 31.861 30.300 -0.083 0.000 1.188 66 R HN 0.425 nan 8.270 nan 0.000 0.450 67 V N 1.622 121.429 119.914 -0.179 0.000 2.495 67 V HA 0.703 4.815 4.120 -0.014 0.000 0.298 67 V C 0.093 176.154 176.094 -0.054 0.000 1.031 67 V CA -0.529 61.713 62.300 -0.096 0.000 0.871 67 V CB 1.970 33.727 31.823 -0.110 0.000 0.988 67 V HN 0.975 nan 8.190 nan 0.000 0.432 68 G N 4.559 113.401 108.800 0.070 0.000 2.590 68 G HA2 0.740 4.691 3.960 -0.014 0.000 0.310 68 G HA3 0.740 4.691 3.960 -0.014 0.000 0.310 68 G C -1.369 173.545 174.900 0.022 0.000 1.347 68 G CA -0.537 44.680 45.100 0.194 0.000 0.963 68 G HN 0.579 nan 8.290 nan 0.000 0.494 69 L N 1.498 122.706 121.223 -0.025 0.000 2.356 69 L HA 0.496 4.828 4.340 -0.014 0.000 0.277 69 L C -0.282 176.482 176.870 -0.176 0.000 0.996 69 L CA -1.170 53.518 54.840 -0.254 0.000 0.822 69 L CB 2.420 44.190 42.059 -0.482 0.000 1.256 69 L HN 0.371 nan 8.230 nan 0.000 0.413 70 K N 2.616 122.831 120.400 -0.309 0.000 2.264 70 K HA 0.355 4.667 4.320 -0.014 0.000 0.277 70 K C 0.094 176.341 176.600 -0.589 0.000 1.067 70 K CA -0.307 55.624 56.287 -0.595 0.000 0.900 70 K CB 0.892 32.950 32.500 -0.736 0.000 1.124 70 K HN 0.671 nan 8.250 nan 0.000 0.469 71 T N 0.252 114.573 114.554 -0.389 0.000 2.852 71 T HA 0.218 4.559 4.350 -0.014 0.000 0.281 71 T C 1.042 175.691 174.700 -0.085 0.000 0.993 71 T CA -0.441 61.556 62.100 -0.172 0.000 0.933 71 T CB 0.662 69.498 68.868 -0.053 0.000 1.187 71 T HN 0.617 nan 8.240 nan 0.000 0.559 72 E N 1.228 121.456 120.200 0.047 0.000 2.068 72 E HA -0.228 4.114 4.350 -0.014 0.000 0.207 72 E C 1.279 177.907 176.600 0.047 0.000 1.032 72 E CA 2.027 58.482 56.400 0.091 0.000 0.839 72 E CB -0.103 29.620 29.700 0.039 0.000 0.758 72 E HN 0.912 nan 8.360 nan 0.000 0.457 73 E N -0.847 119.351 120.200 -0.003 0.000 3.029 73 E HA 0.362 4.704 4.350 -0.014 0.000 0.196 73 E C 0.253 176.841 176.600 -0.020 0.000 0.973 73 E CA -0.084 56.309 56.400 -0.012 0.000 1.242 73 E CB 1.222 30.930 29.700 0.014 0.000 1.056 73 E HN 0.158 nan 8.360 nan 0.000 0.469 74 G N 0.570 109.310 108.800 -0.101 0.000 2.846 74 G HA2 0.563 4.515 3.960 -0.014 0.000 0.299 74 G HA3 0.563 4.515 3.960 -0.014 0.000 0.299 74 G C -2.077 172.665 174.900 -0.264 0.000 1.242 74 G CA -0.773 44.312 45.100 -0.025 0.000 0.800 74 G HN 0.086 nan 8.290 nan 0.000 0.538 75 W N -0.890 120.410 121.300 -0.001 0.000 3.167 75 W HA 0.759 5.415 4.660 -0.008 0.000 0.324 75 W C -0.795 175.726 176.519 0.003 0.000 1.230 75 W CA -0.658 56.681 57.345 -0.010 0.000 1.184 75 W CB 1.689 31.140 29.460 -0.014 0.000 1.414 75 W HN 0.292 nan 8.180 nan 0.000 0.551 76 I N 2.512 123.226 120.570 0.240 0.000 2.499 76 I HA 0.347 4.509 4.170 -0.014 0.000 0.288 76 I C -1.526 174.714 176.117 0.205 0.000 1.048 76 I CA -1.156 60.233 61.300 0.148 0.000 1.062 76 I CB 1.908 39.929 38.000 0.035 0.000 1.238 76 I HN 0.409 nan 8.210 nan 0.000 0.426 77 Y N 6.026 126.344 120.300 0.031 0.000 2.470 77 Y HA 0.797 5.339 4.550 -0.014 0.000 0.341 77 Y C -1.273 174.622 175.900 -0.008 0.000 1.021 77 Y CA -0.700 57.408 58.100 0.013 0.000 1.025 77 Y CB 1.960 40.427 38.460 0.012 0.000 1.266 77 Y HN 0.577 nan 8.280 nan 0.000 0.448 78 A N 4.649 127.100 122.820 -0.615 0.000 2.427 78 A HA 0.645 4.957 4.320 -0.014 0.000 0.298 78 A C -1.629 175.581 177.584 -0.623 0.000 1.036 78 A CA -0.647 51.114 52.037 -0.460 0.000 0.701 78 A CB 1.559 20.428 19.000 -0.219 0.000 1.250 78 A HN 0.696 nan 8.150 nan 0.000 0.412 79 E N 1.025 120.967 120.200 -0.430 0.000 2.244 79 E HA 0.636 4.978 4.350 -0.014 0.000 0.266 79 E C 0.610 177.141 176.600 -0.115 0.000 0.914 79 E CA 0.395 56.633 56.400 -0.270 0.000 0.794 79 E CB 1.536 31.145 29.700 -0.152 0.000 1.210 79 E HN 2.005 nan 8.360 nan 0.000 0.414 80 G N 2.577 111.336 108.800 -0.069 0.000 2.131 80 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.223 80 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.223 80 G C -0.234 174.668 174.900 0.004 0.000 0.990 80 G CA 0.102 45.183 45.100 -0.033 0.000 0.671 80 G HN 0.406 nan 8.290 nan 0.000 0.521 81 L N 1.072 122.310 121.223 0.024 0.000 2.367 81 L HA 0.521 4.853 4.340 -0.014 0.000 0.275 81 L C 1.738 178.709 176.870 0.169 0.000 1.129 81 L CA 0.630 55.517 54.840 0.077 0.000 0.839 81 L CB 1.198 43.291 42.059 0.056 0.000 1.133 81 L HN 0.406 nan 8.230 nan 0.000 0.453 82 T N -2.102 112.546 114.554 0.157 0.000 2.966 82 T HA 0.164 4.506 4.350 -0.014 0.000 0.254 82 T C 0.212 175.031 174.700 0.199 0.000 0.961 82 T CA -0.359 61.862 62.100 0.202 0.000 0.915 82 T CB 0.307 69.251 68.868 0.127 0.000 1.186 82 T HN 0.659 nan 8.240 nan 0.000 0.505 83 E N 0.271 120.575 120.200 0.173 0.000 2.392 83 E HA 0.670 5.012 4.350 -0.014 0.000 0.269 83 E C -1.251 175.514 176.600 0.275 0.000 0.924 83 E CA -1.419 55.104 56.400 0.206 0.000 0.784 83 E CB 2.138 31.915 29.700 0.128 0.000 1.292 83 E HN 0.551 nan 8.360 nan 0.000 0.447 84 Y N -1.651 118.656 120.300 0.013 0.000 2.818 84 Y HA 0.739 5.281 4.550 -0.014 0.000 0.341 84 Y C -1.229 174.680 175.900 0.015 0.000 1.283 84 Y CA -0.671 57.435 58.100 0.010 0.000 1.075 84 Y CB 1.804 40.262 38.460 -0.004 0.000 1.370 84 Y HN 0.832 nan 8.280 nan 0.000 0.448 85 T N 0.239 114.618 114.554 -0.290 0.000 2.717 85 T HA 0.510 4.852 4.350 -0.014 0.000 0.315 85 T C -2.557 172.108 174.700 -0.058 0.000 1.746 85 T CA -0.536 61.331 62.100 -0.388 0.000 1.001 85 T CB 1.337 70.073 68.868 -0.220 0.000 1.673 85 T HN 0.911 nan 8.240 nan 0.000 0.498 86 V N 4.142 124.034 119.914 -0.036 0.000 2.409 86 V HA 0.430 4.541 4.120 -0.014 0.000 0.290 86 V C -0.222 175.892 176.094 0.032 0.000 1.017 86 V CA -0.792 61.551 62.300 0.071 0.000 0.841 86 V CB 1.399 33.289 31.823 0.111 0.000 1.003 86 V HN 0.989 nan 8.190 nan 0.000 0.426 87 D N 4.074 124.503 120.400 0.048 0.000 2.433 87 D HA 0.079 4.711 4.640 -0.014 0.000 0.255 87 D C 1.317 177.634 176.300 0.027 0.000 1.226 87 D CA -0.425 53.591 54.000 0.027 0.000 1.015 87 D CB 0.642 41.461 40.800 0.032 0.000 1.091 87 D HN 0.494 nan 8.370 nan 0.000 0.527 88 E N -0.007 120.201 120.200 0.014 0.000 2.209 88 E HA -0.278 4.064 4.350 -0.014 0.000 0.196 88 E C 0.777 177.385 176.600 0.012 0.000 0.993 88 E CA 1.277 57.683 56.400 0.009 0.000 0.819 88 E CB -0.574 29.127 29.700 0.002 0.000 0.745 88 E HN 0.747 nan 8.360 nan 0.000 0.477 89 E N 0.631 120.840 120.200 0.015 0.000 2.465 89 E HA 0.029 4.370 4.350 -0.014 0.000 0.191 89 E C -0.230 176.392 176.600 0.037 0.000 1.053 89 E CA 0.008 56.413 56.400 0.009 0.000 0.869 89 E CB -0.253 29.436 29.700 -0.017 0.000 0.977 89 E HN 0.197 nan 8.360 nan 0.000 0.483 90 N N 1.672 120.410 118.700 0.063 0.000 2.758 90 N HA -0.200 4.532 4.740 -0.014 0.000 0.248 90 N C -1.317 174.319 175.510 0.209 0.000 1.076 90 N CA 0.503 53.624 53.050 0.118 0.000 0.696 90 N CB -0.712 37.833 38.487 0.097 0.000 0.979 90 N HN 0.111 nan 8.380 nan 0.000 0.550 91 R N 0.249 120.836 120.500 0.146 0.000 2.393 91 R HA 0.450 4.781 4.340 -0.014 0.000 0.310 91 R C -0.412 175.990 176.300 0.170 0.000 0.968 91 R CA -1.093 55.086 56.100 0.132 0.000 0.867 91 R CB 1.178 31.524 30.300 0.076 0.000 1.124 91 R HN 0.191 nan 8.270 nan 0.000 0.450 92 L N 5.235 126.550 121.223 0.152 0.000 2.325 92 L HA 0.292 4.624 4.340 -0.014 0.000 0.284 92 L C -0.959 175.997 176.870 0.143 0.000 1.089 92 L CA 0.383 55.336 54.840 0.189 0.000 0.836 92 L CB 0.183 42.380 42.059 0.229 0.000 1.184 92 L HN 0.513 nan 8.230 nan 0.000 0.444 96 G N -0.317 108.529 108.800 0.077 0.000 2.733 96 G HA2 0.647 4.599 3.960 -0.014 0.000 0.297 96 G HA3 0.647 4.599 3.960 -0.014 0.000 0.297 96 G C -1.594 173.393 174.900 0.145 0.000 1.422 96 G CA -0.148 45.007 45.100 0.093 0.000 0.942 96 G HN 1.225 nan 8.290 nan 0.000 0.510 97 H N 1.851 120.932 119.070 0.018 0.000 3.017 97 H HA 0.357 4.904 4.556 -0.014 0.000 0.340 97 H C -1.391 173.942 175.328 0.009 0.000 1.014 97 H CA -0.625 55.431 56.048 0.013 0.000 1.341 97 H CB 1.772 31.543 29.762 0.015 0.000 1.739 97 H HN 0.312 nan 8.280 nan 0.000 0.506 98 L N 8.312 129.283 121.223 -0.420 0.000 2.297 98 L HA 0.250 4.582 4.340 -0.014 0.000 0.277 98 L C -1.493 175.044 176.870 -0.555 0.000 1.040 98 L CA -1.777 52.846 54.840 -0.361 0.000 0.867 98 L CB 1.691 43.650 42.059 -0.166 0.000 1.244 98 L HN 0.540 nan 8.230 nan 0.000 0.433 99 P HA -0.146 nan 4.420 nan 0.000 0.218 99 P C 1.326 178.539 177.300 -0.146 0.000 1.148 99 P CA 1.221 64.121 63.100 -0.332 0.000 0.822 99 P CB 0.467 32.085 31.700 -0.137 0.000 0.784 100 G N 0.429 109.154 108.800 -0.125 0.000 2.404 100 G HA2 -0.128 3.824 3.960 -0.014 0.000 0.214 100 G HA3 -0.128 3.824 3.960 -0.014 0.000 0.214 100 G C 1.824 176.689 174.900 -0.058 0.000 1.189 100 G CA 0.827 45.885 45.100 -0.069 0.000 0.789 100 G HN 0.396 nan 8.290 nan 0.000 0.533 101 G N -0.664 108.092 108.800 -0.072 0.000 2.813 101 G HA2 0.150 4.102 3.960 -0.014 0.000 0.209 101 G HA3 0.150 4.102 3.960 -0.014 0.000 0.209 101 G C 0.752 175.631 174.900 -0.035 0.000 1.150 101 G CA 0.331 45.403 45.100 -0.047 0.000 0.785 101 G HN 0.230 nan 8.290 nan 0.000 0.535 102 K N -1.001 119.366 120.400 -0.055 0.000 3.244 102 K HA -0.139 4.172 4.320 -0.014 0.000 0.270 102 K C -0.563 176.060 176.600 0.039 0.000 1.016 102 K CA 0.413 56.706 56.287 0.010 0.000 0.754 102 K CB -1.689 30.830 32.500 0.032 0.000 1.326 102 K HN 0.437 nan 8.250 nan 0.000 0.465 103 L N -0.148 121.083 121.223 0.013 0.000 2.408 103 L HA 0.702 5.034 4.340 -0.014 0.000 0.268 103 L C -0.624 176.321 176.870 0.125 0.000 0.986 103 L CA -0.535 54.337 54.840 0.053 0.000 0.820 103 L CB 1.980 44.046 42.059 0.011 0.000 1.303 103 L HN 0.297 nan 8.230 nan 0.000 0.411 104 A N 5.081 127.988 122.820 0.146 0.000 2.454 104 A HA 0.825 5.136 4.320 -0.014 0.000 0.302 104 A C -1.640 175.995 177.584 0.084 0.000 1.079 104 A CA -0.516 51.622 52.037 0.167 0.000 0.731 104 A CB 2.042 21.146 19.000 0.173 0.000 1.299 104 A HN 0.715 nan 8.150 nan 0.000 0.413 105 I N 0.443 121.054 120.570 0.067 0.000 2.802 105 I HA 0.719 4.880 4.170 -0.014 0.000 0.298 105 I C -0.814 175.320 176.117 0.028 0.000 1.176 105 I CA -0.218 61.102 61.300 0.032 0.000 1.025 105 I CB 2.227 40.230 38.000 0.005 0.000 1.243 105 I HN 0.687 nan 8.210 nan 0.000 0.424 106 S N 6.627 122.336 115.700 0.014 0.000 2.575 106 S HA 0.717 5.179 4.470 -0.014 0.000 0.278 106 S C -1.887 172.708 174.600 -0.008 0.000 1.139 106 S CA -0.529 57.682 58.200 0.019 0.000 0.954 106 S CB 1.573 64.803 63.200 0.051 0.000 1.054 106 S HN 0.602 nan 8.310 nan 0.000 0.483 107 L N 4.752 125.966 121.223 -0.015 0.000 2.406 107 L HA 0.638 4.970 4.340 -0.014 0.000 0.272 107 L C -1.190 175.669 176.870 -0.019 0.000 0.980 107 L CA 0.099 54.916 54.840 -0.039 0.000 0.831 107 L CB 1.688 43.714 42.059 -0.055 0.000 1.253 107 L HN 0.803 nan 8.230 nan 0.000 0.406 108 Q N 5.751 125.529 119.800 -0.037 0.000 2.372 108 Q HA 0.691 5.023 4.340 -0.014 0.000 0.273 108 Q C -1.387 174.706 176.000 0.154 0.000 1.078 108 Q CA -0.701 55.107 55.803 0.008 0.000 0.806 108 Q CB 3.164 31.777 28.738 -0.208 0.000 1.332 108 Q HN 0.603 nan 8.270 nan 0.000 0.435 109 I N 0.867 121.547 120.570 0.183 0.000 2.498 109 I HA 0.539 4.701 4.170 -0.014 0.000 0.290 109 I C -0.615 175.432 176.117 -0.117 0.000 1.032 109 I CA -0.619 60.701 61.300 0.035 0.000 1.073 109 I CB 2.207 40.059 38.000 -0.247 0.000 1.251 109 I HN 0.470 nan 8.210 nan 0.000 0.426 110 S N 3.166 118.794 115.700 -0.119 0.000 2.556 110 S HA 0.350 4.811 4.470 -0.014 0.000 0.271 110 S C 0.253 174.823 174.600 -0.051 0.000 1.135 110 S CA -0.567 57.489 58.200 -0.241 0.000 0.858 110 S CB 1.769 64.548 63.200 -0.702 0.000 1.114 110 S HN 0.712 nan 8.310 nan 0.000 0.468 111 E N 1.198 121.423 120.200 0.042 0.000 2.358 111 E HA 0.096 4.437 4.350 -0.014 0.000 0.195 111 E C -0.064 176.637 176.600 0.168 0.000 1.010 111 E CA 0.631 57.112 56.400 0.135 0.000 0.856 111 E CB 0.228 30.010 29.700 0.136 0.000 0.795 111 E HN 0.355 nan 8.360 nan 0.000 0.504 112 K N 0.671 121.058 120.400 -0.021 0.000 2.340 112 K HA 0.365 4.677 4.320 -0.014 0.000 0.244 112 K C -2.778 173.434 176.600 -0.646 0.000 0.973 112 K CA -2.504 53.657 56.287 -0.211 0.000 0.828 112 K CB 1.718 34.099 32.500 -0.199 0.000 1.226 112 K HN -0.267 nan 8.250 nan 0.000 0.437 113 P HA -0.040 nan 4.420 nan 0.000 0.267 113 P C -0.919 176.075 177.300 -0.511 0.000 1.200 113 P CA 0.268 62.782 63.100 -0.976 0.000 0.772 113 P CB 0.267 31.537 31.700 -0.716 0.000 0.855 114 F N 1.141 120.973 119.950 -0.196 0.000 2.427 114 F HA 0.240 4.758 4.527 -0.015 0.000 0.352 114 F C 1.733 177.482 175.800 -0.085 0.000 1.100 114 F CA 0.548 58.485 58.000 -0.104 0.000 1.191 114 F CB 0.650 39.612 39.000 -0.063 0.000 1.128 114 F HN 0.355 nan 8.300 nan 0.000 0.533 115 T N -0.241 114.366 114.554 0.090 0.000 2.995 115 T HA 0.440 4.782 4.350 -0.014 0.000 0.170 115 T C 0.474 175.207 174.700 0.054 0.000 0.844 115 T CA 0.368 62.498 62.100 0.049 0.000 1.137 115 T CB -0.427 68.440 68.868 -0.002 0.000 2.193 115 T HN 0.316 nan 8.240 nan 0.000 0.384 116 V N 0.000 119.932 119.914 0.030 0.000 2.409 116 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 116 V CA 0.000 62.314 62.300 0.023 0.000 1.235 116 V CB 0.000 31.830 31.823 0.011 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556