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 2pkd_1_E DATA FIRST_RESID 3 DATA SEQUENCE DSEIFTVNGI LGESVTFPVN IQEPRQVKII AWTSKTSVAY VTPGDSETAP DATA SEQUENCE VVTVTHRNYY ERIHALGPNY NLVISDLRME DAGDYKADIN TQADPYTTTK DATA SEQUENCE RYNLQIYRR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.303 176.300 0.004 0.000 2.045 3 D CA 0.000 54.003 54.000 0.004 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 S N 0.153 115.857 115.700 0.006 0.000 2.592 4 S HA 0.209 4.679 4.470 0.001 0.000 0.275 4 S C -0.746 173.860 174.600 0.010 0.000 1.169 4 S CA -0.622 57.582 58.200 0.006 0.000 0.958 4 S CB 1.689 64.894 63.200 0.008 0.000 1.095 4 S HN 0.134 nan 8.310 nan 0.000 0.471 5 E N 2.278 122.481 120.200 0.006 0.000 2.357 5 E HA 0.057 4.408 4.350 0.001 0.000 0.194 5 E C -0.093 176.514 176.600 0.012 0.000 1.177 5 E CA 0.325 56.733 56.400 0.013 0.000 0.998 5 E CB -0.218 29.481 29.700 -0.002 0.000 1.106 5 E HN 0.526 nan 8.360 nan 0.000 0.470 6 I N 1.543 122.124 120.570 0.018 0.000 2.533 6 I HA -0.020 4.150 4.170 0.001 0.000 0.284 6 I C 0.180 176.352 176.117 0.091 0.000 1.109 6 I CA -0.115 61.204 61.300 0.033 0.000 1.412 6 I CB 0.030 38.058 38.000 0.046 0.000 1.396 6 I HN 0.012 nan 8.210 nan 0.000 0.543 7 F N 6.631 126.570 119.950 -0.018 0.000 2.404 7 F HA 0.263 4.790 4.527 0.000 0.000 0.358 7 F C 0.451 176.370 175.800 0.199 0.000 1.120 7 F CA -0.279 57.778 58.000 0.093 0.000 1.144 7 F CB 0.780 39.858 39.000 0.130 0.000 1.133 7 F HN 0.329 nan 8.300 nan 0.000 0.495 8 T N 6.347 120.702 114.554 -0.331 0.000 2.832 8 T HA 0.384 4.734 4.350 0.001 0.000 0.296 8 T C -0.779 173.777 174.700 -0.240 0.000 0.968 8 T CA -0.258 61.743 62.100 -0.165 0.000 1.107 8 T CB 1.138 69.929 68.868 -0.128 0.000 0.916 8 T HN 0.472 nan 8.240 nan 0.000 0.517 9 V N 5.383 125.312 119.914 0.025 0.000 2.531 9 V HA 0.465 4.586 4.120 0.001 0.000 0.301 9 V C -1.144 174.955 176.094 0.009 0.000 1.034 9 V CA -0.998 61.314 62.300 0.021 0.000 0.865 9 V CB 1.755 33.593 31.823 0.024 0.000 0.995 9 V HN 0.835 nan 8.190 nan 0.000 0.424 10 N N 4.882 123.597 118.700 0.026 0.000 2.430 10 N HA 0.659 5.399 4.740 0.001 0.000 0.292 10 N C -0.086 175.458 175.510 0.056 0.000 1.051 10 N CA -0.098 53.016 53.050 0.105 0.000 0.917 10 N CB 2.193 40.776 38.487 0.159 0.000 1.164 10 N HN 0.906 nan 8.380 nan 0.000 0.484 11 G N 0.614 109.475 108.800 0.101 0.000 2.605 11 G HA2 0.625 4.585 3.960 0.001 0.000 0.296 11 G HA3 0.625 4.585 3.960 0.001 0.000 0.296 11 G C -0.897 174.073 174.900 0.117 0.000 1.304 11 G CA -0.436 44.691 45.100 0.046 0.000 0.941 11 G HN 0.365 nan 8.290 nan 0.000 0.475 12 I N 1.427 122.038 120.570 0.069 0.000 2.378 12 I HA 0.278 4.448 4.170 0.001 0.000 0.291 12 I C 0.595 176.745 176.117 0.054 0.000 0.992 12 I CA -0.728 60.620 61.300 0.081 0.000 1.154 12 I CB 1.582 39.611 38.000 0.049 0.000 1.315 12 I HN 0.390 nan 8.210 nan 0.000 0.448 13 L N 5.991 127.249 121.223 0.058 0.000 2.720 13 L HA -0.084 4.256 4.340 0.001 0.000 0.289 13 L C 1.379 178.267 176.870 0.030 0.000 1.232 13 L CA 1.513 56.377 54.840 0.039 0.000 0.915 13 L CB 0.131 42.212 42.059 0.036 0.000 1.184 13 L HN 1.044 nan 8.230 nan 0.000 0.491 14 G N 2.375 111.191 108.800 0.026 0.000 2.268 14 G HA2 -0.213 3.748 3.960 0.001 0.000 0.240 14 G HA3 -0.213 3.748 3.960 0.001 0.000 0.240 14 G C 0.419 175.328 174.900 0.015 0.000 1.010 14 G CA 0.218 45.330 45.100 0.020 0.000 0.618 14 G HN 0.587 nan 8.290 nan 0.000 0.516 15 E N 0.420 120.628 120.200 0.013 0.000 3.837 15 E HA 0.708 5.058 4.350 0.001 0.000 0.280 15 E C 0.056 176.655 176.600 -0.001 0.000 1.282 15 E CA -0.266 56.135 56.400 0.001 0.000 1.431 15 E CB 0.127 29.826 29.700 -0.002 0.000 1.509 15 E HN 0.163 nan 8.360 nan 0.000 0.728 16 S N -0.461 115.228 115.700 -0.018 0.000 2.568 16 S HA 0.582 5.052 4.470 0.001 0.000 0.302 16 S C -1.017 173.549 174.600 -0.057 0.000 1.082 16 S CA -0.666 57.517 58.200 -0.028 0.000 1.009 16 S CB 1.809 64.982 63.200 -0.044 0.000 1.069 16 S HN 0.252 nan 8.310 nan 0.000 0.500 17 V N 2.269 122.127 119.914 -0.094 0.000 2.925 17 V HA 0.687 4.807 4.120 0.001 0.000 0.311 17 V C -0.925 175.034 176.094 -0.226 0.000 1.104 17 V CA -0.255 61.938 62.300 -0.179 0.000 0.954 17 V CB 2.492 34.161 31.823 -0.256 0.000 1.022 17 V HN 0.907 nan 8.190 nan 0.000 0.427 18 T N 6.129 120.541 114.554 -0.237 0.000 2.823 18 T HA 0.609 4.959 4.350 0.001 0.000 0.279 18 T C -0.889 173.629 174.700 -0.303 0.000 0.998 18 T CA 0.064 62.054 62.100 -0.183 0.000 0.994 18 T CB 0.935 69.747 68.868 -0.092 0.000 0.960 18 T HN 0.389 nan 8.240 nan 0.000 0.448 19 F N 4.920 124.715 119.950 -0.258 0.000 2.404 19 F HA 0.370 4.897 4.527 0.000 0.000 0.354 19 F C -1.806 173.873 175.800 -0.202 0.000 1.122 19 F CA -2.450 55.336 58.000 -0.357 0.000 1.080 19 F CB 1.393 39.967 39.000 -0.711 0.000 1.131 19 F HN 0.272 nan 8.300 nan 0.000 0.471 20 P HA 0.139 nan 4.420 nan 0.000 0.282 20 P C -0.062 177.321 177.300 0.138 0.000 1.262 20 P CA 0.104 63.188 63.100 -0.027 0.000 0.773 20 P CB 2.262 33.807 31.700 -0.259 0.000 0.879 21 V N 2.195 122.209 119.914 0.165 0.000 3.058 21 V HA 0.082 4.202 4.120 0.001 0.000 0.233 21 V C 0.358 176.528 176.094 0.127 0.000 1.255 21 V CA 0.212 62.642 62.300 0.216 0.000 1.267 21 V CB -0.924 31.081 31.823 0.303 0.000 1.049 21 V HN 0.536 nan 8.190 nan 0.000 0.486 22 N N 0.700 119.470 118.700 0.116 0.000 2.727 22 N HA -0.174 4.566 4.740 0.001 0.000 0.251 22 N C -0.584 174.977 175.510 0.086 0.000 1.040 22 N CA 0.400 53.498 53.050 0.080 0.000 0.712 22 N CB -1.149 37.362 38.487 0.040 0.000 0.912 22 N HN 0.399 nan 8.380 nan 0.000 0.545 23 I N 1.573 122.222 120.570 0.131 0.000 2.587 23 I HA -0.118 4.053 4.170 0.001 0.000 0.284 23 I C 1.926 178.096 176.117 0.088 0.000 1.134 23 I CA 0.170 61.538 61.300 0.112 0.000 1.410 23 I CB 0.888 38.987 38.000 0.165 0.000 1.392 23 I HN 0.244 nan 8.210 nan 0.000 0.545 24 Q N 5.036 124.866 119.800 0.050 0.000 1.985 24 Q HA -0.207 4.133 4.340 0.001 0.000 0.207 24 Q C 0.549 176.575 176.000 0.042 0.000 0.996 24 Q CA 1.742 57.567 55.803 0.036 0.000 0.851 24 Q CB -0.314 28.433 28.738 0.016 0.000 0.921 24 Q HN 0.631 nan 8.270 nan 0.000 0.418 25 E N 1.646 121.869 120.200 0.038 0.000 2.561 25 E HA 0.157 4.507 4.350 0.001 0.000 0.225 25 E C -1.984 174.656 176.600 0.067 0.000 1.035 25 E CA -2.395 54.030 56.400 0.041 0.000 0.904 25 E CB 0.866 30.577 29.700 0.019 0.000 1.291 25 E HN 0.186 nan 8.360 nan 0.000 0.444 26 P HA -0.221 nan 4.420 nan 0.000 0.215 26 P C 0.741 178.172 177.300 0.219 0.000 1.153 26 P CA 1.041 64.281 63.100 0.232 0.000 0.853 26 P CB 0.257 32.090 31.700 0.222 0.000 0.788 27 R N 0.643 121.222 120.500 0.131 0.000 2.316 27 R HA -0.129 4.211 4.340 0.001 0.000 0.232 27 R C 2.077 178.418 176.300 0.069 0.000 1.137 27 R CA 1.067 57.225 56.100 0.097 0.000 1.012 27 R CB -2.368 27.970 30.300 0.064 0.000 0.859 27 R HN 0.390 nan 8.270 nan 0.000 0.474 28 Q N 0.416 120.246 119.800 0.050 0.000 2.360 28 Q HA 0.163 4.503 4.340 0.001 0.000 0.202 28 Q C -0.597 175.393 176.000 -0.017 0.000 0.915 28 Q CA -0.056 55.757 55.803 0.016 0.000 0.943 28 Q CB 0.721 29.462 28.738 0.005 0.000 1.064 28 Q HN 0.150 nan 8.270 nan 0.000 0.511 29 V N 2.021 121.910 119.914 -0.042 0.000 2.488 29 V HA 0.059 4.179 4.120 0.001 0.000 0.277 29 V C 0.623 176.667 176.094 -0.084 0.000 1.046 29 V CA 0.165 62.366 62.300 -0.165 0.000 0.986 29 V CB 1.441 32.948 31.823 -0.526 0.000 0.989 29 V HN 0.292 nan 8.190 nan 0.000 0.475 30 K N 4.398 124.752 120.400 -0.077 0.000 2.063 30 K HA 0.394 4.714 4.320 0.001 0.000 0.204 30 K C 0.304 176.883 176.600 -0.034 0.000 1.039 30 K CA 0.772 57.038 56.287 -0.034 0.000 0.957 30 K CB 0.570 33.052 32.500 -0.030 0.000 0.764 30 K HN 0.544 nan 8.250 nan 0.000 0.447 31 I N 0.362 120.890 120.570 -0.070 0.000 2.842 31 I HA 0.288 4.458 4.170 0.001 0.000 0.297 31 I C -1.899 174.172 176.117 -0.077 0.000 1.380 31 I CA -0.868 60.410 61.300 -0.037 0.000 1.018 31 I CB 1.968 39.930 38.000 -0.064 0.000 1.311 31 I HN -0.030 nan 8.210 nan 0.000 0.439 32 I N 6.159 126.721 120.570 -0.014 0.000 2.406 32 I HA 0.590 4.760 4.170 0.001 0.000 0.290 32 I C -0.096 176.018 176.117 -0.005 0.000 0.999 32 I CA -0.646 60.595 61.300 -0.098 0.000 1.124 32 I CB 1.881 39.809 38.000 -0.119 0.000 1.289 32 I HN 0.603 nan 8.210 nan 0.000 0.441 33 A N 6.440 129.193 122.820 -0.112 0.000 2.273 33 A HA 0.599 4.920 4.320 0.001 0.000 0.315 33 A C -1.537 176.003 177.584 -0.074 0.000 1.256 33 A CA -0.330 51.716 52.037 0.015 0.000 0.851 33 A CB 0.309 19.310 19.000 0.002 0.000 1.172 33 A HN 0.716 nan 8.150 nan 0.000 0.508 34 W N 1.332 122.643 121.300 0.019 0.000 2.438 34 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 34 W C 0.368 176.863 176.519 -0.039 0.000 1.119 34 W CA 0.235 57.563 57.345 -0.028 0.000 1.221 34 W CB 2.267 31.674 29.460 -0.089 0.000 1.253 34 W HN 0.579 nan 8.180 nan 0.000 0.555 35 T N 1.766 116.440 114.554 0.200 0.000 2.923 35 T HA 0.528 4.879 4.350 0.001 0.000 0.311 35 T C -0.720 173.965 174.700 -0.025 0.000 1.183 35 T CA -0.432 61.709 62.100 0.067 0.000 1.020 35 T CB 2.115 71.002 68.868 0.032 0.000 1.165 35 T HN 0.350 nan 8.240 nan 0.000 0.482 36 S N 0.443 116.046 115.700 -0.162 0.000 4.205 36 S HA 0.422 4.892 4.470 0.001 0.000 0.268 36 S C 0.854 175.340 174.600 -0.190 0.000 1.082 36 S CA -0.496 57.480 58.200 -0.374 0.000 1.431 36 S CB 0.470 63.146 63.200 -0.873 0.000 1.370 36 S HN 0.630 nan 8.310 nan 0.000 0.740 37 K N 0.740 121.032 120.400 -0.181 0.000 2.147 37 K HA -0.001 4.319 4.320 0.001 0.000 0.205 37 K C 0.687 177.242 176.600 -0.075 0.000 1.049 37 K CA 1.566 57.795 56.287 -0.097 0.000 0.936 37 K CB -0.309 32.140 32.500 -0.084 0.000 0.722 37 K HN 0.690 nan 8.250 nan 0.000 0.446 38 T N -2.167 112.339 114.554 -0.080 0.000 2.926 38 T HA 0.310 4.660 4.350 0.001 0.000 0.289 38 T C 0.105 174.809 174.700 0.007 0.000 1.054 38 T CA -0.995 61.063 62.100 -0.070 0.000 1.015 38 T CB 1.726 70.406 68.868 -0.313 0.000 1.167 38 T HN 0.097 nan 8.240 nan 0.000 0.526 39 S N 0.211 115.954 115.700 0.070 0.000 2.566 39 S HA 0.225 4.695 4.470 0.001 0.000 0.280 39 S C 0.699 175.368 174.600 0.115 0.000 1.343 39 S CA -0.241 58.020 58.200 0.103 0.000 1.036 39 S CB 0.284 63.568 63.200 0.140 0.000 0.866 39 S HN 0.692 nan 8.310 nan 0.000 0.526 40 V N 1.721 121.661 119.914 0.043 0.000 3.097 40 V HA 0.701 4.822 4.120 0.001 0.000 0.223 40 V C 0.833 176.893 176.094 -0.056 0.000 1.199 40 V CA 0.713 62.912 62.300 -0.169 0.000 1.260 40 V CB -0.446 31.164 31.823 -0.355 0.000 1.155 40 V HN 1.302 nan 8.190 nan 0.000 0.509 41 A N -0.649 122.191 122.820 0.034 0.000 2.597 41 A HA 0.710 5.030 4.320 0.001 0.000 0.292 41 A C -1.557 176.153 177.584 0.210 0.000 1.057 41 A CA -0.509 51.544 52.037 0.028 0.000 0.674 41 A CB 0.797 19.723 19.000 -0.124 0.000 1.278 41 A HN 0.514 nan 8.150 nan 0.000 0.416 42 Y N -1.182 119.196 120.300 0.130 0.000 2.618 42 Y HA 0.883 5.433 4.550 0.000 0.000 0.326 42 Y C -0.421 175.589 175.900 0.183 0.000 1.168 42 Y CA -1.570 56.633 58.100 0.172 0.000 1.269 42 Y CB 1.068 39.589 38.460 0.102 0.000 1.388 42 Y HN 0.491 nan 8.280 nan 0.000 0.528 43 V N 1.228 121.415 119.914 0.455 0.000 2.612 43 V HA 0.496 4.616 4.120 0.001 0.000 0.301 43 V C -0.695 175.636 176.094 0.396 0.000 1.059 43 V CA -0.466 62.050 62.300 0.360 0.000 0.886 43 V CB 1.570 33.647 31.823 0.423 0.000 1.007 43 V HN 1.071 nan 8.190 nan 0.000 0.426 44 T N 3.041 117.812 114.554 0.361 0.000 2.924 44 T HA 0.719 5.070 4.350 0.001 0.000 0.291 44 T C -3.037 171.843 174.700 0.300 0.000 1.045 44 T CA -2.470 59.815 62.100 0.309 0.000 1.015 44 T CB 2.384 71.419 68.868 0.279 0.000 1.103 44 T HN 0.411 nan 8.240 nan 0.000 0.496 45 P HA 0.272 nan 4.420 nan 0.000 0.269 45 P C 0.487 177.862 177.300 0.126 0.000 1.209 45 P CA 0.103 63.344 63.100 0.235 0.000 0.776 45 P CB 0.366 32.194 31.700 0.212 0.000 0.876 46 G N 1.609 110.451 108.800 0.069 0.000 2.543 46 G HA2 0.119 4.079 3.960 0.001 0.000 0.267 46 G HA3 0.119 4.079 3.960 0.001 0.000 0.267 46 G C 0.425 175.347 174.900 0.038 0.000 1.406 46 G CA -0.306 44.820 45.100 0.042 0.000 1.048 46 G HN 0.319 nan 8.290 nan 0.000 0.548 47 D N -0.712 119.703 120.400 0.025 0.000 2.194 47 D HA 0.036 4.676 4.640 0.001 0.000 0.204 47 D C 1.566 177.874 176.300 0.014 0.000 0.964 47 D CA 1.226 55.239 54.000 0.021 0.000 0.846 47 D CB 0.078 40.888 40.800 0.016 0.000 0.962 47 D HN 0.345 nan 8.370 nan 0.000 0.490 48 S N -0.188 115.515 115.700 0.005 0.000 2.536 48 S HA 0.253 4.724 4.470 0.001 0.000 0.298 48 S C 0.916 175.506 174.600 -0.016 0.000 1.083 48 S CA -0.786 57.412 58.200 -0.003 0.000 0.995 48 S CB 2.927 66.123 63.200 -0.008 0.000 1.058 48 S HN -0.202 nan 8.310 nan 0.000 0.488 49 E N 1.667 121.858 120.200 -0.015 0.000 2.169 49 E HA -0.178 4.173 4.350 0.001 0.000 0.202 49 E C 1.690 178.248 176.600 -0.070 0.000 1.016 49 E CA 2.213 58.596 56.400 -0.029 0.000 0.817 49 E CB -0.514 29.178 29.700 -0.013 0.000 0.736 49 E HN 0.945 nan 8.360 nan 0.000 0.462 50 T N -3.129 111.388 114.554 -0.062 0.000 3.069 50 T HA 0.477 4.828 4.350 0.001 0.000 0.252 50 T C 0.499 175.148 174.700 -0.085 0.000 1.053 50 T CA 0.185 62.240 62.100 -0.076 0.000 0.964 50 T CB 0.571 69.409 68.868 -0.049 0.000 1.005 50 T HN 0.099 nan 8.240 nan 0.000 0.532 51 A N 2.458 125.230 122.820 -0.079 0.000 2.646 51 A HA 0.726 5.047 4.320 0.001 0.000 0.312 51 A C -3.024 174.515 177.584 -0.076 0.000 1.245 51 A CA -1.603 50.389 52.037 -0.074 0.000 0.755 51 A CB 0.840 19.816 19.000 -0.041 0.000 1.132 51 A HN 0.215 nan 8.150 nan 0.000 0.458 52 P HA 0.251 nan 4.420 nan 0.000 0.271 52 P C -0.240 177.061 177.300 0.001 0.000 1.233 52 P CA -0.188 62.869 63.100 -0.072 0.000 0.789 52 P CB 0.776 32.356 31.700 -0.200 0.000 0.951 53 V N 2.490 122.437 119.914 0.056 0.000 2.432 53 V HA 0.156 4.277 4.120 0.001 0.000 0.275 53 V C 0.159 176.260 176.094 0.013 0.000 1.043 53 V CA -0.361 61.959 62.300 0.034 0.000 0.925 53 V CB 1.447 33.304 31.823 0.057 0.000 0.985 53 V HN 0.203 nan 8.190 nan 0.000 0.466 54 V N 4.637 124.517 119.914 -0.056 0.000 2.394 54 V HA 0.423 4.544 4.120 0.001 0.000 0.282 54 V C 0.286 176.241 176.094 -0.232 0.000 1.031 54 V CA -0.269 61.954 62.300 -0.128 0.000 0.881 54 V CB 1.840 33.581 31.823 -0.138 0.000 0.982 54 V HN 0.936 nan 8.190 nan 0.000 0.451 55 T N 4.506 118.792 114.554 -0.448 0.000 2.809 55 T HA 0.406 4.756 4.350 0.001 0.000 0.296 55 T C -0.168 174.310 174.700 -0.370 0.000 1.015 55 T CA -0.330 61.462 62.100 -0.512 0.000 0.954 55 T CB 1.291 69.576 68.868 -0.971 0.000 0.950 55 T HN 0.320 nan 8.240 nan 0.000 0.450 56 V N 4.141 123.957 119.914 -0.164 0.000 2.614 56 V HA 0.257 4.377 4.120 0.001 0.000 0.291 56 V C 1.541 177.660 176.094 0.040 0.000 1.049 56 V CA 0.146 62.421 62.300 -0.041 0.000 1.038 56 V CB 1.118 32.957 31.823 0.027 0.000 0.980 56 V HN 1.111 nan 8.190 nan 0.000 0.481 57 T N -0.350 114.272 114.554 0.112 0.000 3.043 57 T HA 0.212 4.562 4.350 0.001 0.000 0.272 57 T C 0.200 175.036 174.700 0.227 0.000 0.990 57 T CA -0.015 62.178 62.100 0.154 0.000 0.897 57 T CB -0.132 68.843 68.868 0.178 0.000 1.111 57 T HN 0.668 nan 8.240 nan 0.000 0.529 58 H N 0.882 120.055 119.070 0.171 0.000 2.771 58 H HA 0.433 4.988 4.556 -0.001 0.000 0.361 58 H C 0.807 176.243 175.328 0.179 0.000 1.108 58 H CA -0.721 55.435 56.048 0.179 0.000 1.201 58 H CB 2.270 32.173 29.762 0.235 0.000 1.681 58 H HN -0.033 nan 8.280 nan 0.000 0.534 59 R N 2.791 123.232 120.500 -0.098 0.000 2.133 59 R HA -0.201 4.139 4.340 0.001 0.000 0.247 59 R C 0.434 176.827 176.300 0.155 0.000 1.151 59 R CA 1.783 57.880 56.100 -0.005 0.000 0.971 59 R CB 0.057 30.257 30.300 -0.167 0.000 0.866 59 R HN 0.536 nan 8.270 nan 0.000 0.447 60 N N -0.240 118.651 118.700 0.318 0.000 2.348 60 N HA -0.184 4.556 4.740 0.001 0.000 0.185 60 N C 0.530 175.934 175.510 -0.177 0.000 1.019 60 N CA 1.281 54.333 53.050 0.003 0.000 0.880 60 N CB -0.173 38.173 38.487 -0.235 0.000 0.965 60 N HN 0.446 nan 8.380 nan 0.000 0.437 61 Y N -1.649 118.767 120.300 0.193 0.000 2.531 61 Y HA 0.175 4.726 4.550 0.001 0.000 0.249 61 Y C -0.047 175.899 175.900 0.076 0.000 1.168 61 Y CA -0.943 57.221 58.100 0.107 0.000 1.226 61 Y CB -0.298 38.207 38.460 0.075 0.000 1.177 61 Y HN -0.047 nan 8.280 nan 0.000 0.527 62 Y N 3.439 123.809 120.300 0.117 0.000 2.881 62 Y HA -0.150 4.400 4.550 0.001 0.000 0.335 62 Y C 0.813 176.726 175.900 0.022 0.000 1.263 62 Y CA -0.205 57.924 58.100 0.048 0.000 1.572 62 Y CB 0.342 38.817 38.460 0.025 0.000 1.237 62 Y HN 0.360 nan 8.280 nan 0.000 0.568 63 E N 3.933 123.784 120.200 -0.582 0.000 2.722 63 E HA -0.325 4.025 4.350 0.001 0.000 0.265 63 E C 0.215 176.678 176.600 -0.228 0.000 1.081 63 E CA 1.209 57.326 56.400 -0.473 0.000 0.781 63 E CB -1.205 28.145 29.700 -0.584 0.000 1.372 63 E HN 0.901 nan 8.360 nan 0.000 0.423 64 R N -0.265 120.111 120.500 -0.206 0.000 2.549 64 R HA 0.264 4.604 4.340 0.001 0.000 0.361 64 R C 0.305 176.408 176.300 -0.328 0.000 0.969 64 R CA -0.241 55.790 56.100 -0.115 0.000 1.158 64 R CB 1.020 31.352 30.300 0.053 0.000 1.456 64 R HN -0.032 nan 8.270 nan 0.000 0.540 65 I N 1.975 122.189 120.570 -0.593 0.000 2.406 65 I HA 0.348 4.518 4.170 0.001 0.000 0.290 65 I C -0.200 175.420 176.117 -0.828 0.000 0.999 65 I CA -0.542 60.418 61.300 -0.567 0.000 1.124 65 I CB 1.344 39.126 38.000 -0.363 0.000 1.289 65 I HN 0.044 nan 8.210 nan 0.000 0.441 66 H N 4.082 123.070 119.070 -0.137 0.000 2.768 66 H HA 0.758 5.315 4.556 0.001 0.000 0.371 66 H C -0.712 174.543 175.328 -0.123 0.000 1.151 66 H CA -0.895 55.084 56.048 -0.114 0.000 1.165 66 H CB 2.558 32.265 29.762 -0.092 0.000 1.722 66 H HN 0.684 nan 8.280 nan 0.000 0.543 67 A N 2.035 124.854 122.820 -0.001 0.000 2.337 67 A HA 0.425 4.746 4.320 0.001 0.000 0.329 67 A C 0.222 177.788 177.584 -0.030 0.000 1.146 67 A CA -0.554 51.471 52.037 -0.020 0.000 0.800 67 A CB 1.096 20.093 19.000 -0.005 0.000 1.220 67 A HN 0.483 nan 8.150 nan 0.000 0.472 68 L N 2.323 123.522 121.223 -0.040 0.000 2.022 68 L HA 0.335 4.676 4.340 0.001 0.000 0.204 68 L C 1.581 178.388 176.870 -0.106 0.000 1.076 68 L CA 2.048 56.854 54.840 -0.056 0.000 0.749 68 L CB -1.235 40.804 42.059 -0.034 0.000 0.903 68 L HN 1.435 nan 8.230 nan 0.000 0.439 69 G N -0.783 107.911 108.800 -0.178 0.000 2.797 69 G HA2 -0.163 3.797 3.960 0.001 0.000 0.686 69 G HA3 -0.163 3.797 3.960 0.001 0.000 0.686 69 G C -1.835 172.992 174.900 -0.122 0.000 1.452 69 G CA -0.186 44.770 45.100 -0.241 0.000 0.986 69 G HN 0.229 nan 8.290 nan 0.000 0.595 70 P HA -0.018 nan 4.420 nan 0.000 0.233 70 P C 0.984 178.232 177.300 -0.086 0.000 1.167 70 P CA 0.850 63.882 63.100 -0.114 0.000 0.770 70 P CB 0.128 31.808 31.700 -0.033 0.000 0.837 71 N N -1.216 117.471 118.700 -0.022 0.000 2.336 71 N HA 0.029 4.770 4.740 0.001 0.000 0.189 71 N C -0.113 175.546 175.510 0.248 0.000 1.113 71 N CA -0.118 53.002 53.050 0.115 0.000 0.858 71 N CB -0.755 37.782 38.487 0.083 0.000 0.970 71 N HN 0.058 nan 8.380 nan 0.000 0.471 72 Y N -1.630 118.714 120.300 0.073 0.000 4.668 72 Y HA -0.307 4.243 4.550 0.000 0.000 0.234 72 Y C -0.115 175.875 175.900 0.148 0.000 1.056 72 Y CA -0.130 58.038 58.100 0.114 0.000 2.025 72 Y CB -2.405 36.133 38.460 0.131 0.000 1.613 72 Y HN 0.098 nan 8.280 nan 0.000 0.653 73 N N 1.161 119.968 118.700 0.180 0.000 2.395 73 N HA 0.300 5.040 4.740 0.001 0.000 0.246 73 N C -0.253 175.303 175.510 0.076 0.000 1.246 73 N CA -0.044 53.089 53.050 0.139 0.000 0.879 73 N CB 0.612 39.135 38.487 0.060 0.000 1.098 73 N HN 0.306 nan 8.380 nan 0.000 0.444 74 L N 1.923 123.144 121.223 -0.004 0.000 2.329 74 L HA 0.511 4.852 4.340 0.001 0.000 0.279 74 L C -0.995 175.798 176.870 -0.128 0.000 1.014 74 L CA -0.674 54.038 54.840 -0.214 0.000 0.814 74 L CB 1.619 43.188 42.059 -0.818 0.000 1.257 74 L HN 0.211 nan 8.230 nan 0.000 0.424 75 V N 5.950 125.810 119.914 -0.090 0.000 2.483 75 V HA 0.494 4.614 4.120 0.001 0.000 0.295 75 V C -0.014 176.080 176.094 -0.000 0.000 1.035 75 V CA -0.487 61.806 62.300 -0.012 0.000 0.896 75 V CB 1.698 33.558 31.823 0.061 0.000 0.986 75 V HN 0.572 nan 8.190 nan 0.000 0.447 76 I N 3.996 124.570 120.570 0.006 0.000 2.406 76 I HA 0.520 4.690 4.170 0.001 0.000 0.290 76 I C 0.260 176.423 176.117 0.077 0.000 0.999 76 I CA -0.096 61.222 61.300 0.030 0.000 1.124 76 I CB 2.109 40.127 38.000 0.030 0.000 1.289 76 I HN 0.762 nan 8.210 nan 0.000 0.441 77 S N 2.615 118.397 115.700 0.136 0.000 2.739 77 S HA 0.426 4.897 4.470 0.001 0.000 0.306 77 S C -0.088 174.566 174.600 0.089 0.000 1.115 77 S CA -0.646 57.623 58.200 0.115 0.000 0.985 77 S CB 1.688 64.987 63.200 0.166 0.000 1.133 77 S HN 0.763 nan 8.310 nan 0.000 0.541 78 D N -0.024 120.410 120.400 0.056 0.000 2.704 78 D HA -0.158 4.483 4.640 0.001 0.000 0.232 78 D C -0.435 175.894 176.300 0.049 0.000 1.183 78 D CA 0.362 54.389 54.000 0.045 0.000 0.647 78 D CB -1.614 39.215 40.800 0.048 0.000 1.013 78 D HN 0.626 nan 8.370 nan 0.000 0.415 79 L N 0.159 121.410 121.223 0.047 0.000 2.593 79 L HA -0.002 4.339 4.340 0.001 0.000 0.287 79 L C 1.442 178.338 176.870 0.042 0.000 1.243 79 L CA 0.916 55.787 54.840 0.052 0.000 0.890 79 L CB 0.252 42.336 42.059 0.041 0.000 1.134 79 L HN 0.137 nan 8.230 nan 0.000 0.502 80 R N 2.395 122.922 120.500 0.045 0.000 2.803 80 R HA 0.347 4.688 4.340 0.001 0.000 0.276 80 R C 0.643 176.961 176.300 0.031 0.000 0.978 80 R CA -0.954 55.162 56.100 0.027 0.000 0.939 80 R CB 1.297 31.603 30.300 0.009 0.000 1.179 80 R HN 0.465 nan 8.270 nan 0.000 0.472 81 M N 0.904 120.513 119.600 0.016 0.000 2.260 81 M HA -0.142 4.338 4.480 0.001 0.000 0.261 81 M C 0.920 177.232 176.300 0.020 0.000 1.066 81 M CA 1.753 57.058 55.300 0.008 0.000 1.082 81 M CB -0.586 32.012 32.600 -0.003 0.000 1.388 81 M HN 0.610 nan 8.290 nan 0.000 0.419 82 E N 0.085 120.295 120.200 0.016 0.000 2.347 82 E HA -0.124 4.227 4.350 0.001 0.000 0.196 82 E C 1.403 178.035 176.600 0.053 0.000 1.008 82 E CA 0.620 57.027 56.400 0.012 0.000 0.852 82 E CB -0.154 29.533 29.700 -0.022 0.000 0.783 82 E HN 0.399 nan 8.360 nan 0.000 0.505 83 D N 0.580 121.042 120.400 0.104 0.000 2.310 83 D HA -0.034 4.606 4.640 0.001 0.000 0.212 83 D C 0.415 176.935 176.300 0.367 0.000 0.965 83 D CA 0.567 54.726 54.000 0.266 0.000 0.879 83 D CB -0.184 40.775 40.800 0.264 0.000 0.921 83 D HN 0.150 nan 8.370 nan 0.000 0.510 84 A N -0.040 122.909 122.820 0.214 0.000 2.445 84 A HA 0.541 4.862 4.320 0.001 0.000 0.242 84 A C 1.038 178.751 177.584 0.215 0.000 1.075 84 A CA 0.720 52.880 52.037 0.206 0.000 0.777 84 A CB 0.433 19.477 19.000 0.074 0.000 1.013 84 A HN 0.307 nan 8.150 nan 0.000 0.493 85 G N 1.006 109.960 108.800 0.258 0.000 2.302 85 G HA2 0.252 4.212 3.960 0.001 0.000 0.276 85 G HA3 0.252 4.212 3.960 0.001 0.000 0.276 85 G C -1.576 173.481 174.900 0.261 0.000 1.316 85 G CA -0.452 44.751 45.100 0.171 0.000 0.988 85 G HN 0.725 nan 8.290 nan 0.000 0.479 86 D N 0.241 120.722 120.400 0.136 0.000 2.255 86 D HA 0.624 5.265 4.640 0.001 0.000 0.249 86 D C -0.734 175.635 176.300 0.114 0.000 1.078 86 D CA 0.633 54.750 54.000 0.196 0.000 0.896 86 D CB 1.082 41.943 40.800 0.102 0.000 1.194 86 D HN 0.285 nan 8.370 nan 0.000 0.429 87 Y N 0.484 120.936 120.300 0.254 0.000 2.536 87 Y HA 0.412 4.963 4.550 0.001 0.000 0.347 87 Y C 0.508 176.563 175.900 0.259 0.000 1.000 87 Y CA -0.710 57.518 58.100 0.214 0.000 1.051 87 Y CB 2.054 40.558 38.460 0.074 0.000 1.259 87 Y HN -0.056 nan 8.280 nan 0.000 0.468 88 K N 1.337 121.914 120.400 0.294 0.000 2.464 88 K HA 0.851 5.171 4.320 0.001 0.000 0.253 88 K C -1.544 174.999 176.600 -0.096 0.000 0.933 88 K CA -1.077 55.276 56.287 0.110 0.000 0.801 88 K CB 2.477 34.984 32.500 0.013 0.000 1.271 88 K HN 0.687 nan 8.250 nan 0.000 0.430 89 A N 2.482 125.079 122.820 -0.372 0.000 2.304 89 A HA 0.357 4.677 4.320 0.001 0.000 0.314 89 A C -1.144 176.177 177.584 -0.438 0.000 1.187 89 A CA -0.711 50.828 52.037 -0.830 0.000 0.810 89 A CB 0.573 18.730 19.000 -1.406 0.000 1.183 89 A HN 0.585 nan 8.150 nan 0.000 0.487 90 D N 2.672 122.868 120.400 -0.339 0.000 2.380 90 D HA 0.353 4.994 4.640 0.001 0.000 0.230 90 D C -0.337 175.829 176.300 -0.223 0.000 1.154 90 D CA 0.502 54.374 54.000 -0.213 0.000 0.859 90 D CB 0.906 41.624 40.800 -0.136 0.000 1.045 90 D HN 0.443 nan 8.370 nan 0.000 0.495 91 I N 2.881 123.330 120.570 -0.201 0.000 2.304 91 I HA 0.134 4.304 4.170 0.001 0.000 0.291 91 I C 0.463 176.502 176.117 -0.129 0.000 1.018 91 I CA -0.500 60.685 61.300 -0.192 0.000 1.260 91 I CB 0.669 38.555 38.000 -0.191 0.000 1.390 91 I HN -0.010 nan 8.210 nan 0.000 0.475 92 N N 5.224 123.853 118.700 -0.118 0.000 2.419 92 N HA 0.408 5.148 4.740 0.001 0.000 0.277 92 N C -0.394 175.081 175.510 -0.059 0.000 1.006 92 N CA -0.254 52.759 53.050 -0.063 0.000 0.923 92 N CB 2.266 40.721 38.487 -0.054 0.000 1.140 92 N HN 0.607 nan 8.380 nan 0.000 0.488 93 T N -1.202 113.344 114.554 -0.013 0.000 2.930 93 T HA 0.220 4.571 4.350 0.001 0.000 0.290 93 T C 1.086 175.813 174.700 0.045 0.000 1.052 93 T CA -0.644 61.447 62.100 -0.015 0.000 1.017 93 T CB 2.025 70.868 68.868 -0.042 0.000 1.137 93 T HN 0.147 nan 8.240 nan 0.000 0.511 94 Q N 0.164 119.981 119.800 0.028 0.000 2.152 94 Q HA 0.029 4.369 4.340 0.001 0.000 0.206 94 Q C 1.059 177.120 176.000 0.102 0.000 0.985 94 Q CA 1.803 57.637 55.803 0.052 0.000 0.863 94 Q CB -0.698 28.059 28.738 0.031 0.000 0.904 94 Q HN 0.908 nan 8.270 nan 0.000 0.422 95 A N 0.063 122.922 122.820 0.065 0.000 2.344 95 A HA 0.354 4.674 4.320 0.001 0.000 0.307 95 A C -0.919 176.547 177.584 -0.197 0.000 1.151 95 A CA -0.681 51.378 52.037 0.035 0.000 0.842 95 A CB 0.711 19.705 19.000 -0.010 0.000 1.350 95 A HN 0.098 nan 8.150 nan 0.000 0.459 96 D N 0.101 120.225 120.400 -0.460 0.000 2.571 96 D HA 0.220 4.860 4.640 0.001 0.000 0.231 96 D C -1.469 174.552 176.300 -0.465 0.000 1.133 96 D CA -0.115 53.366 54.000 -0.864 0.000 0.862 96 D CB 0.670 41.176 40.800 -0.490 0.000 1.179 96 D HN 0.202 nan 8.370 nan 0.000 0.474 97 P HA 0.080 nan 4.420 nan 0.000 0.253 97 P C -0.221 176.764 177.300 -0.525 0.000 1.260 97 P CA 0.126 62.922 63.100 -0.507 0.000 0.800 97 P CB -0.026 31.546 31.700 -0.212 0.000 1.162 98 Y N -2.766 117.508 120.300 -0.044 0.000 3.062 98 Y HA -0.293 4.258 4.550 0.000 0.000 0.481 98 Y C 0.292 176.155 175.900 -0.063 0.000 1.129 98 Y CA 1.628 59.698 58.100 -0.051 0.000 2.748 98 Y CB -2.664 35.769 38.460 -0.045 0.000 0.834 98 Y HN -0.016 nan 8.280 nan 0.000 0.534 99 T N 1.475 116.071 114.554 0.069 0.000 2.890 99 T HA 0.544 4.895 4.350 0.001 0.000 0.295 99 T C -0.378 174.294 174.700 -0.046 0.000 0.993 99 T CA -0.462 61.637 62.100 -0.002 0.000 0.979 99 T CB 1.931 70.800 68.868 0.002 0.000 0.967 99 T HN 0.104 nan 8.240 nan 0.000 0.441 100 T N 3.135 117.644 114.554 -0.075 0.000 2.771 100 T HA 0.495 4.845 4.350 0.001 0.000 0.281 100 T C 0.114 174.750 174.700 -0.107 0.000 0.982 100 T CA -0.525 61.523 62.100 -0.087 0.000 0.978 100 T CB 1.155 69.969 68.868 -0.091 0.000 0.930 100 T HN 0.438 nan 8.240 nan 0.000 0.447 101 T N 5.173 119.667 114.554 -0.100 0.000 2.767 101 T HA 0.394 4.744 4.350 0.001 0.000 0.284 101 T C -0.076 174.544 174.700 -0.133 0.000 0.973 101 T CA -0.867 61.161 62.100 -0.120 0.000 0.996 101 T CB 0.610 69.422 68.868 -0.092 0.000 0.927 101 T HN 0.216 nan 8.240 nan 0.000 0.456 102 K N 3.402 123.697 120.400 -0.174 0.000 2.182 102 K HA 0.504 4.824 4.320 0.001 0.000 0.262 102 K C -0.074 176.333 176.600 -0.322 0.000 0.957 102 K CA -0.658 55.485 56.287 -0.239 0.000 0.842 102 K CB 2.291 34.670 32.500 -0.202 0.000 1.099 102 K HN 0.506 nan 8.250 nan 0.000 0.438 103 R N 1.978 122.231 120.500 -0.412 0.000 2.589 103 R HA 0.495 4.835 4.340 0.001 0.000 0.293 103 R C -0.857 175.142 176.300 -0.502 0.000 0.963 103 R CA -0.727 55.193 56.100 -0.299 0.000 0.905 103 R CB 1.203 31.442 30.300 -0.100 0.000 1.144 103 R HN 0.459 nan 8.270 nan 0.000 0.459 104 Y N 0.195 120.685 120.300 0.318 0.000 2.492 104 Y HA 0.283 4.833 4.550 0.000 0.000 0.346 104 Y C -0.193 175.956 175.900 0.416 0.000 0.997 104 Y CA -0.987 57.395 58.100 0.469 0.000 1.025 104 Y CB 2.071 40.972 38.460 0.735 0.000 1.263 104 Y HN 0.519 nan 8.280 nan 0.000 0.454 105 N N 3.219 122.221 118.700 0.502 0.000 2.524 105 N HA 0.331 5.071 4.740 0.001 0.000 0.261 105 N C -2.007 173.708 175.510 0.342 0.000 0.998 105 N CA -0.496 52.774 53.050 0.367 0.000 0.915 105 N CB 1.064 39.674 38.487 0.206 0.000 1.187 105 N HN 0.655 nan 8.380 nan 0.000 0.507 106 L N 3.284 124.747 121.223 0.400 0.000 2.265 106 L HA 0.361 4.701 4.340 0.001 0.000 0.288 106 L C -0.639 176.326 176.870 0.159 0.000 1.058 106 L CA -0.002 54.984 54.840 0.244 0.000 0.809 106 L CB 1.015 43.250 42.059 0.294 0.000 1.179 106 L HN 0.502 nan 8.230 nan 0.000 0.429 107 Q N 6.163 126.007 119.800 0.073 0.000 2.331 107 Q HA 0.566 4.906 4.340 0.001 0.000 0.267 107 Q C -1.175 174.762 176.000 -0.105 0.000 1.006 107 Q CA -0.487 55.290 55.803 -0.043 0.000 0.818 107 Q CB 2.550 31.270 28.738 -0.031 0.000 1.276 107 Q HN 0.627 nan 8.270 nan 0.000 0.450 108 I N 2.646 123.086 120.570 -0.216 0.000 2.378 108 I HA 0.383 4.553 4.170 0.001 0.000 0.291 108 I C -0.953 174.961 176.117 -0.338 0.000 0.992 108 I CA -0.792 60.423 61.300 -0.141 0.000 1.154 108 I CB 0.797 38.777 38.000 -0.033 0.000 1.315 108 I HN 0.538 nan 8.210 nan 0.000 0.448 109 Y N 4.226 124.533 120.300 0.011 0.000 2.528 109 Y HA 0.504 5.055 4.550 0.002 0.000 0.335 109 Y C 0.459 176.363 175.900 0.007 0.000 1.093 109 Y CA -0.961 57.144 58.100 0.008 0.000 1.134 109 Y CB 1.203 39.663 38.460 0.001 0.000 1.253 109 Y HN 0.498 nan 8.280 nan 0.000 0.478 110 R N 2.186 122.789 120.500 0.173 0.000 2.738 110 R HA 0.338 4.678 4.340 0.001 0.000 0.268 110 R C -0.190 176.161 176.300 0.085 0.000 1.062 110 R CA -0.740 55.416 56.100 0.094 0.000 1.158 110 R CB 0.638 30.982 30.300 0.073 0.000 1.046 110 R HN 0.767 nan 8.270 nan 0.000 0.493 111 R N 0.000 120.532 120.500 0.053 0.000 2.786 111 R HA 0.000 4.340 4.340 0.001 0.000 0.208 111 R CA 0.000 56.122 56.100 0.037 0.000 0.921 111 R CB 0.000 30.315 30.300 0.025 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535