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 3m05_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXATKLVIAI VQDKDANYLS DQFIDQNVRA TKLSTTGGFL QSGNTTFXIG DATA SEQUENCE IEEERVPEVL EIIKKASHTR EEFXTPXXXX XXXXXXXXXY PIKVQVGGAT DATA SEQUENCE VLVLPVDQFE RF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.570 177.584 -0.024 0.000 1.274 0 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 0 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 T N 3.257 117.767 114.554 -0.073 0.000 2.855 3 T HA 0.666 5.016 4.350 0.000 0.000 0.281 3 T C -0.361 174.307 174.700 -0.054 0.000 1.007 3 T CA -0.449 61.586 62.100 -0.108 0.000 1.009 3 T CB 1.097 69.873 68.868 -0.154 0.000 0.983 3 T HN 0.567 nan 8.240 nan 0.000 0.455 4 K N 1.742 122.105 120.400 -0.061 0.000 2.395 4 K HA 0.586 4.906 4.320 0.000 0.000 0.247 4 K C -1.347 175.239 176.600 -0.022 0.000 0.973 4 K CA -1.015 55.254 56.287 -0.029 0.000 0.828 4 K CB 2.678 35.160 32.500 -0.030 0.000 1.272 4 K HN 0.345 nan 8.250 nan 0.000 0.439 5 L N 1.549 122.772 121.223 -0.001 0.000 2.305 5 L HA 0.410 4.750 4.340 0.000 0.000 0.284 5 L C -0.937 175.935 176.870 0.004 0.000 1.013 5 L CA -0.711 54.133 54.840 0.007 0.000 0.819 5 L CB 1.641 43.715 42.059 0.025 0.000 1.227 5 L HN 0.392 nan 8.230 nan 0.000 0.417 6 V N 6.449 126.360 119.914 -0.004 0.000 2.435 6 V HA 0.631 4.751 4.120 0.000 0.000 0.290 6 V C -0.479 175.638 176.094 0.039 0.000 1.030 6 V CA -0.374 61.933 62.300 0.012 0.000 0.881 6 V CB 1.497 33.320 31.823 0.001 0.000 0.983 6 V HN 0.722 nan 8.190 nan 0.000 0.445 7 I N 6.636 127.241 120.570 0.058 0.000 2.355 7 I HA 0.726 4.896 4.170 0.000 0.000 0.288 7 I C 0.226 176.411 176.117 0.114 0.000 0.999 7 I CA -0.572 60.780 61.300 0.086 0.000 1.163 7 I CB 1.641 39.678 38.000 0.063 0.000 1.316 7 I HN 0.825 nan 8.210 nan 0.000 0.454 8 A N 7.688 130.619 122.820 0.184 0.000 2.304 8 A HA 0.830 5.150 4.320 0.000 0.000 0.314 8 A C -0.752 176.973 177.584 0.235 0.000 1.187 8 A CA -0.415 51.747 52.037 0.208 0.000 0.810 8 A CB 0.620 19.773 19.000 0.254 0.000 1.183 8 A HN 0.607 nan 8.150 nan 0.000 0.487 9 I N 2.070 122.734 120.570 0.157 0.000 2.392 9 I HA 0.672 4.842 4.170 0.000 0.000 0.295 9 I C -0.067 176.128 176.117 0.130 0.000 0.985 9 I CA -0.484 60.893 61.300 0.128 0.000 1.221 9 I CB 1.801 39.847 38.000 0.077 0.000 1.366 9 I HN 0.359 nan 8.210 nan 0.000 0.467 10 V N 4.595 124.585 119.914 0.128 0.000 3.204 10 V HA 0.294 4.414 4.120 0.000 0.000 0.298 10 V C -0.903 175.246 176.094 0.092 0.000 1.328 10 V CA -0.680 61.700 62.300 0.134 0.000 1.035 10 V CB 2.591 34.558 31.823 0.240 0.000 1.095 10 V HN 0.716 nan 8.190 nan 0.000 0.442 11 Q N 1.070 120.911 119.800 0.068 0.000 2.293 11 Q HA 0.208 4.548 4.340 0.000 0.000 0.251 11 Q C 0.293 176.321 176.000 0.047 0.000 0.930 11 Q CA -0.390 55.438 55.803 0.042 0.000 0.893 11 Q CB 1.167 29.917 28.738 0.019 0.000 1.215 11 Q HN 0.720 nan 8.270 nan 0.000 0.425 12 D N 2.129 122.547 120.400 0.031 0.000 2.191 12 D HA -0.235 4.405 4.640 0.000 0.000 0.195 12 D C 1.357 177.680 176.300 0.037 0.000 1.003 12 D CA 1.399 55.416 54.000 0.029 0.000 0.867 12 D CB 0.262 41.070 40.800 0.014 0.000 0.926 12 D HN 0.449 nan 8.370 nan 0.000 0.450 13 K N 0.805 121.219 120.400 0.024 0.000 2.044 13 K HA -0.143 4.177 4.320 0.000 0.000 0.210 13 K C 1.372 177.989 176.600 0.029 0.000 1.049 13 K CA 1.171 57.467 56.287 0.016 0.000 0.927 13 K CB -0.592 31.904 32.500 -0.007 0.000 0.713 13 K HN 0.259 nan 8.250 nan 0.000 0.443 14 D N 0.598 121.021 120.400 0.038 0.000 2.333 14 D HA 0.098 4.738 4.640 0.000 0.000 0.208 14 D C 1.754 178.129 176.300 0.125 0.000 0.984 14 D CA 0.731 54.767 54.000 0.059 0.000 0.873 14 D CB 0.009 40.826 40.800 0.029 0.000 0.935 14 D HN 0.179 nan 8.370 nan 0.000 0.521 15 A N 1.325 124.235 122.820 0.150 0.000 1.940 15 A HA -0.239 4.081 4.320 0.000 0.000 0.219 15 A C 2.021 179.741 177.584 0.227 0.000 1.176 15 A CA 1.365 53.554 52.037 0.252 0.000 0.631 15 A CB -0.351 18.758 19.000 0.181 0.000 0.814 15 A HN 0.095 nan 8.150 nan 0.000 0.446 16 N N -1.265 117.525 118.700 0.149 0.000 2.051 16 N HA -0.165 4.575 4.740 0.000 0.000 0.192 16 N C 1.615 177.191 175.510 0.111 0.000 1.049 16 N CA 1.757 54.882 53.050 0.126 0.000 0.845 16 N CB -0.845 37.701 38.487 0.099 0.000 1.031 16 N HN 0.601 nan 8.380 nan 0.000 0.425 17 Y N 1.605 121.897 120.300 -0.013 0.000 2.139 17 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 17 Y C 2.315 178.138 175.900 -0.129 0.000 1.179 17 Y CA 1.406 59.474 58.100 -0.054 0.000 1.161 17 Y CB -0.498 37.929 38.460 -0.055 0.000 0.970 17 Y HN 0.085 nan 8.280 nan 0.000 0.511 18 L N -0.362 120.792 121.223 -0.114 0.000 1.989 18 L HA -0.272 4.068 4.340 0.000 0.000 0.211 18 L C 2.735 179.214 176.870 -0.651 0.000 1.071 18 L CA 2.156 56.705 54.840 -0.486 0.000 0.749 18 L CB -0.785 41.004 42.059 -0.449 0.000 0.890 18 L HN 0.512 nan 8.230 nan 0.000 0.431 19 S N -1.134 114.425 115.700 -0.234 0.000 2.400 19 S HA -0.212 4.258 4.470 0.000 0.000 0.232 19 S C 1.446 176.031 174.600 -0.026 0.000 1.025 19 S CA 1.472 59.682 58.200 0.017 0.000 0.993 19 S CB -0.557 62.843 63.200 0.333 0.000 0.808 19 S HN 0.444 nan 8.310 nan 0.000 0.478 20 D N 1.134 121.467 120.400 -0.113 0.000 2.144 20 D HA -0.005 4.635 4.640 0.000 0.000 0.200 20 D C 2.145 178.321 176.300 -0.206 0.000 0.978 20 D CA 0.997 54.925 54.000 -0.121 0.000 0.833 20 D CB -0.464 40.263 40.800 -0.121 0.000 0.961 20 D HN 0.325 nan 8.370 nan 0.000 0.470 21 Q N -0.066 119.489 119.800 -0.407 0.000 1.975 21 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 21 Q C 1.984 177.878 176.000 -0.177 0.000 0.990 21 Q CA 1.302 56.853 55.803 -0.419 0.000 0.845 21 Q CB -0.738 27.612 28.738 -0.647 0.000 0.913 21 Q HN 0.384 nan 8.270 nan 0.000 0.420 22 F N -0.125 119.706 119.950 -0.198 0.000 2.111 22 F HA -0.322 4.205 4.527 0.000 0.000 0.300 22 F C 2.024 177.767 175.800 -0.095 0.000 1.088 22 F CA 0.698 58.608 58.000 -0.150 0.000 1.243 22 F CB -0.235 38.662 39.000 -0.171 0.000 0.996 22 F HN 0.156 nan 8.300 nan 0.000 0.483 23 I N -0.112 120.532 120.570 0.124 0.000 2.133 23 I HA -0.265 3.905 4.170 0.000 0.000 0.238 23 I C 1.707 177.839 176.117 0.024 0.000 1.074 23 I CA 1.348 62.685 61.300 0.062 0.000 1.342 23 I CB -0.736 37.291 38.000 0.045 0.000 1.053 23 I HN 0.036 nan 8.210 nan 0.000 0.404 24 D N 0.566 120.962 120.400 -0.008 0.000 2.351 24 D HA -0.141 4.499 4.640 0.000 0.000 0.216 24 D C 1.852 178.145 176.300 -0.011 0.000 0.968 24 D CA 0.857 54.846 54.000 -0.019 0.000 0.899 24 D CB -0.139 40.634 40.800 -0.045 0.000 0.907 24 D HN 0.348 nan 8.370 nan 0.000 0.514 25 Q N 0.021 119.825 119.800 0.007 0.000 2.247 25 Q HA 0.049 4.389 4.340 0.000 0.000 0.211 25 Q C -0.093 175.919 176.000 0.020 0.000 0.861 25 Q CA -0.125 55.687 55.803 0.016 0.000 0.949 25 Q CB 0.129 28.889 28.738 0.038 0.000 1.115 25 Q HN 0.144 nan 8.270 nan 0.000 0.507 26 N N -0.090 118.621 118.700 0.018 0.000 2.753 26 N HA -0.150 4.590 4.740 0.000 0.000 0.252 26 N C -1.809 173.692 175.510 -0.015 0.000 1.071 26 N CA 0.291 53.342 53.050 0.002 0.000 0.690 26 N CB -1.284 37.199 38.487 -0.006 0.000 0.906 26 N HN -0.046 nan 8.380 nan 0.000 0.552 27 V N 2.807 122.712 119.914 -0.014 0.000 2.409 27 V HA 0.435 4.555 4.120 0.000 0.000 0.290 27 V C 0.263 176.275 176.094 -0.136 0.000 1.017 27 V CA -0.900 61.336 62.300 -0.107 0.000 0.841 27 V CB 1.691 33.400 31.823 -0.190 0.000 1.003 27 V HN 0.168 nan 8.190 nan 0.000 0.426 28 R N 3.698 124.130 120.500 -0.112 0.000 2.387 28 R HA 0.542 4.882 4.340 0.000 0.000 0.321 28 R C 0.150 176.374 176.300 -0.126 0.000 1.174 28 R CA 0.143 56.201 56.100 -0.070 0.000 1.002 28 R CB 0.396 30.687 30.300 -0.016 0.000 1.028 28 R HN 0.750 nan 8.270 nan 0.000 0.482 29 A N 1.952 124.695 122.820 -0.128 0.000 2.325 29 A HA 0.564 4.884 4.320 0.000 0.000 0.333 29 A C 0.010 177.649 177.584 0.093 0.000 1.155 29 A CA -0.547 51.433 52.037 -0.095 0.000 0.814 29 A CB 1.563 20.413 19.000 -0.251 0.000 1.206 29 A HN 0.526 nan 8.150 nan 0.000 0.482 30 T N 0.666 115.293 114.554 0.122 0.000 2.841 30 T HA 0.555 4.905 4.350 0.000 0.000 0.283 30 T C -0.752 174.001 174.700 0.088 0.000 1.000 30 T CA -0.656 61.505 62.100 0.102 0.000 0.977 30 T CB 0.880 69.775 68.868 0.046 0.000 0.979 30 T HN 0.679 nan 8.240 nan 0.000 0.446 31 K N 4.669 125.067 120.400 -0.004 0.000 2.323 31 K HA 0.564 4.884 4.320 0.000 0.000 0.259 31 K C -1.365 175.120 176.600 -0.191 0.000 0.947 31 K CA -0.764 55.377 56.287 -0.243 0.000 0.819 31 K CB 0.840 33.149 32.500 -0.319 0.000 1.109 31 K HN 0.468 nan 8.250 nan 0.000 0.429 32 L N 1.964 123.057 121.223 -0.218 0.000 2.334 32 L HA 0.446 4.786 4.340 0.000 0.000 0.270 32 L C 0.010 176.787 176.870 -0.156 0.000 1.018 32 L CA -0.549 54.210 54.840 -0.135 0.000 0.811 32 L CB 1.671 43.679 42.059 -0.085 0.000 1.271 32 L HN 0.675 nan 8.230 nan 0.000 0.443 33 S N -0.925 114.716 115.700 -0.099 0.000 2.472 33 S HA 0.942 5.412 4.470 0.000 0.000 0.303 33 S C -0.243 174.325 174.600 -0.053 0.000 1.099 33 S CA -0.465 57.686 58.200 -0.082 0.000 1.077 33 S CB 1.422 64.585 63.200 -0.062 0.000 1.031 33 S HN 0.761 nan 8.310 nan 0.000 0.487 34 T N -0.997 113.530 114.554 -0.044 0.000 2.742 34 T HA 0.852 5.202 4.350 0.000 0.000 0.282 34 T C -0.069 174.620 174.700 -0.018 0.000 1.025 34 T CA -0.571 61.513 62.100 -0.028 0.000 1.020 34 T CB 1.103 69.957 68.868 -0.024 0.000 1.317 34 T HN 0.960 nan 8.240 nan 0.000 0.538 35 T N -2.818 111.729 114.554 -0.011 0.000 2.926 35 T HA 0.891 5.241 4.350 0.000 0.000 0.289 35 T C 0.023 174.723 174.700 0.000 0.000 1.054 35 T CA -0.307 61.789 62.100 -0.006 0.000 1.015 35 T CB 1.466 70.329 68.868 -0.009 0.000 1.167 35 T HN 1.603 nan 8.240 nan 0.000 0.526 36 G N -1.667 107.137 108.800 0.007 0.000 2.451 36 G HA2 0.735 4.695 3.960 0.000 0.000 0.292 36 G HA3 0.735 4.695 3.960 0.000 0.000 0.292 36 G C -0.096 174.822 174.900 0.029 0.000 1.427 36 G CA 0.085 45.194 45.100 0.015 0.000 0.792 36 G HN 2.128 nan 8.290 nan 0.000 0.498 37 G N -1.617 107.209 108.800 0.044 0.000 2.756 37 G HA2 0.187 4.147 3.960 0.000 0.000 0.678 37 G HA3 0.187 4.147 3.960 0.000 0.000 0.678 37 G C 0.566 175.529 174.900 0.106 0.000 1.349 37 G CA 0.406 45.556 45.100 0.084 0.000 0.847 37 G HN 1.707 nan 8.290 nan 0.000 0.548 38 F N 0.124 120.075 119.950 0.001 0.000 2.161 38 F HA 0.083 4.610 4.527 0.000 0.000 0.300 38 F C 2.501 178.302 175.800 0.000 0.000 1.089 38 F CA 2.339 60.340 58.000 0.001 0.000 1.282 38 F CB -0.028 38.972 39.000 0.000 0.000 1.010 38 F HN 0.290 nan 8.300 nan 0.000 0.485 39 L N -0.515 120.805 121.223 0.162 0.000 2.592 39 L HA 0.046 4.386 4.340 0.000 0.000 0.227 39 L C 0.750 177.626 176.870 0.010 0.000 1.127 39 L CA 0.261 55.148 54.840 0.078 0.000 0.884 39 L CB -0.546 41.581 42.059 0.112 0.000 1.065 39 L HN 0.164 nan 8.230 nan 0.000 0.457 40 Q N 0.488 120.290 119.800 0.002 0.000 2.468 40 Q HA -0.167 4.173 4.340 0.000 0.000 0.289 40 Q C 0.141 176.142 176.000 0.000 0.000 1.299 40 Q CA 0.104 55.900 55.803 -0.012 0.000 0.838 40 Q CB -0.904 27.810 28.738 -0.039 0.000 1.195 40 Q HN 0.434 nan 8.270 nan 0.000 0.456 41 S N -1.334 114.375 115.700 0.015 0.000 2.652 41 S HA 0.597 5.067 4.470 0.000 0.000 0.267 41 S C 0.596 175.201 174.600 0.008 0.000 1.201 41 S CA -0.297 57.911 58.200 0.014 0.000 0.996 41 S CB 1.068 64.282 63.200 0.023 0.000 1.054 41 S HN 0.497 nan 8.310 nan 0.000 0.561 42 G N 0.800 109.603 108.800 0.005 0.000 2.395 42 G HA2 0.535 4.495 3.960 0.000 0.000 0.283 42 G HA3 0.535 4.495 3.960 0.000 0.000 0.283 42 G C -0.486 174.415 174.900 0.002 0.000 1.178 42 G CA -0.710 44.390 45.100 -0.000 0.000 0.837 42 G HN 0.827 nan 8.290 nan 0.000 0.518 43 N N -0.873 117.825 118.700 -0.003 0.000 3.204 43 N HA 0.689 5.429 4.740 0.000 0.000 0.285 43 N C -0.890 174.606 175.510 -0.024 0.000 1.536 43 N CA -0.836 52.214 53.050 -0.000 0.000 0.832 43 N CB 2.061 40.557 38.487 0.015 0.000 1.645 43 N HN 0.569 nan 8.380 nan 0.000 0.586 44 T N -1.980 112.556 114.554 -0.031 0.000 2.924 44 T HA 0.586 4.936 4.350 0.000 0.000 0.291 44 T C -0.942 173.695 174.700 -0.104 0.000 1.045 44 T CA -0.355 61.675 62.100 -0.116 0.000 1.015 44 T CB 1.627 70.360 68.868 -0.225 0.000 1.103 44 T HN 0.503 nan 8.240 nan 0.000 0.496 45 T N 2.466 116.909 114.554 -0.184 0.000 2.841 45 T HA 0.680 5.030 4.350 0.000 0.000 0.283 45 T C -1.107 173.468 174.700 -0.207 0.000 1.000 45 T CA -0.347 61.706 62.100 -0.079 0.000 0.977 45 T CB 0.792 69.641 68.868 -0.032 0.000 0.979 45 T HN 0.542 nan 8.240 nan 0.000 0.446 49 G N 5.792 114.587 108.800 -0.008 0.000 2.354 49 G HA2 0.560 4.520 3.960 0.000 0.000 0.266 49 G HA3 0.560 4.520 3.960 0.000 0.000 0.266 49 G C -0.932 173.908 174.900 -0.101 0.000 1.242 49 G CA 0.149 45.261 45.100 0.019 0.000 0.923 49 G HN 0.393 nan 8.290 nan 0.000 0.476 50 I N 0.383 120.864 120.570 -0.150 0.000 2.918 50 I HA 0.319 4.489 4.170 0.000 0.000 0.301 50 I C -0.405 175.596 176.117 -0.193 0.000 1.312 50 I CA -1.091 60.101 61.300 -0.180 0.000 1.007 50 I CB 2.303 40.221 38.000 -0.138 0.000 1.281 50 I HN 0.660 nan 8.210 nan 0.000 0.440 51 E N 5.357 125.442 120.200 -0.191 0.000 2.338 51 E HA 0.073 4.423 4.350 0.000 0.000 0.272 51 E C 0.362 176.900 176.600 -0.104 0.000 1.029 51 E CA -0.167 56.136 56.400 -0.162 0.000 0.872 51 E CB 0.875 30.484 29.700 -0.151 0.000 1.015 51 E HN 0.733 nan 8.360 nan 0.000 0.417 52 E N 2.461 122.610 120.200 -0.085 0.000 2.108 52 E HA -0.291 4.059 4.350 0.000 0.000 0.203 52 E C 1.451 178.022 176.600 -0.048 0.000 1.022 52 E CA 2.199 58.565 56.400 -0.057 0.000 0.823 52 E CB 0.144 29.817 29.700 -0.045 0.000 0.744 52 E HN 0.628 nan 8.360 nan 0.000 0.456 53 E N 0.257 120.427 120.200 -0.049 0.000 2.209 53 E HA -0.225 4.125 4.350 0.000 0.000 0.196 53 E C 1.836 178.414 176.600 -0.037 0.000 0.993 53 E CA 1.097 57.474 56.400 -0.039 0.000 0.819 53 E CB -0.349 29.328 29.700 -0.038 0.000 0.745 53 E HN 0.359 nan 8.360 nan 0.000 0.477 54 R N 0.536 121.007 120.500 -0.047 0.000 2.300 54 R HA 0.145 4.485 4.340 0.000 0.000 0.199 54 R C 2.300 178.579 176.300 -0.035 0.000 0.920 54 R CA 0.081 56.155 56.100 -0.043 0.000 1.046 54 R CB 0.139 30.404 30.300 -0.057 0.000 0.984 54 R HN -0.019 nan 8.270 nan 0.000 0.493 55 V N 2.110 122.003 119.914 -0.035 0.000 2.231 55 V HA -0.227 3.893 4.120 0.000 0.000 0.250 55 V C -0.901 175.188 176.094 -0.008 0.000 1.058 55 V CA 2.129 64.414 62.300 -0.025 0.000 1.022 55 V CB -0.961 30.849 31.823 -0.021 0.000 0.640 55 V HN 0.233 nan 8.190 nan 0.000 0.445 56 P HA -0.158 nan 4.420 nan 0.000 0.218 56 P C 1.609 178.913 177.300 0.007 0.000 1.149 56 P CA 1.479 64.580 63.100 0.002 0.000 0.817 56 P CB 0.004 31.703 31.700 -0.002 0.000 0.785 57 E N 0.074 120.275 120.200 0.002 0.000 2.033 57 E HA -0.181 4.169 4.350 0.000 0.000 0.199 57 E C 1.815 178.432 176.600 0.028 0.000 1.011 57 E CA 1.705 58.111 56.400 0.009 0.000 0.815 57 E CB -0.520 29.180 29.700 -0.000 0.000 0.755 57 E HN -0.065 nan 8.360 nan 0.000 0.451 58 V N 1.020 120.952 119.914 0.030 0.000 2.282 58 V HA -0.289 3.831 4.120 0.000 0.000 0.249 58 V C 2.547 178.695 176.094 0.089 0.000 1.057 58 V CA 1.616 63.960 62.300 0.073 0.000 1.032 58 V CB -0.537 31.297 31.823 0.018 0.000 0.645 58 V HN 0.289 nan 8.190 nan 0.000 0.447 59 L N -0.222 121.032 121.223 0.052 0.000 2.083 59 L HA -0.165 4.175 4.340 0.000 0.000 0.209 59 L C 2.471 179.368 176.870 0.044 0.000 1.083 59 L CA 1.946 56.816 54.840 0.050 0.000 0.752 59 L CB -0.839 41.239 42.059 0.033 0.000 0.899 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 E N -0.203 120.017 120.200 0.033 0.000 2.106 60 E HA -0.151 4.199 4.350 0.000 0.000 0.192 60 E C 2.203 178.818 176.600 0.025 0.000 0.984 60 E CA 1.003 57.417 56.400 0.023 0.000 0.806 60 E CB -0.186 29.521 29.700 0.012 0.000 0.750 60 E HN 0.454 nan 8.360 nan 0.000 0.458 61 I N 0.219 120.808 120.570 0.031 0.000 2.194 61 I HA -0.307 3.863 4.170 0.000 0.000 0.246 61 I C 2.174 178.268 176.117 -0.038 0.000 1.093 61 I CA 1.169 62.468 61.300 -0.001 0.000 1.355 61 I CB -0.353 37.666 38.000 0.032 0.000 1.046 61 I HN 0.163 nan 8.210 nan 0.000 0.413 62 I N 0.595 121.163 120.570 -0.003 0.000 2.163 62 I HA -0.282 3.888 4.170 0.000 0.000 0.240 62 I C 2.655 178.797 176.117 0.042 0.000 1.081 62 I CA 1.287 62.579 61.300 -0.013 0.000 1.353 62 I CB -0.427 37.603 38.000 0.050 0.000 1.054 62 I HN 0.162 nan 8.210 nan 0.000 0.407 63 K N 1.779 122.215 120.400 0.060 0.000 2.044 63 K HA -0.243 4.077 4.320 0.000 0.000 0.210 63 K C 2.093 178.792 176.600 0.164 0.000 1.049 63 K CA 1.819 58.160 56.287 0.090 0.000 0.927 63 K CB -0.025 32.502 32.500 0.044 0.000 0.713 63 K HN 0.181 nan 8.250 nan 0.000 0.443 64 K N -0.236 120.233 120.400 0.115 0.000 2.057 64 K HA -0.118 4.202 4.320 0.000 0.000 0.207 64 K C 2.195 178.947 176.600 0.254 0.000 1.049 64 K CA 1.321 57.704 56.287 0.160 0.000 0.931 64 K CB -0.175 32.380 32.500 0.092 0.000 0.714 64 K HN 0.260 nan 8.250 nan 0.000 0.440 65 A N 1.072 123.997 122.820 0.173 0.000 1.968 65 A HA -0.085 4.235 4.320 0.000 0.000 0.217 65 A C 1.826 179.440 177.584 0.049 0.000 1.169 65 A CA 1.745 53.890 52.037 0.180 0.000 0.638 65 A CB -0.052 19.013 19.000 0.109 0.000 0.812 65 A HN 0.356 nan 8.150 nan 0.000 0.446 66 S N -0.910 114.812 115.700 0.036 0.000 2.993 66 S HA 0.125 4.595 4.470 0.000 0.000 0.257 66 S C 0.341 174.899 174.600 -0.070 0.000 0.997 66 S CA -0.211 57.964 58.200 -0.042 0.000 1.191 66 S CB -0.840 62.369 63.200 0.016 0.000 1.143 66 S HN 0.746 nan 8.310 nan 0.000 0.655 67 H N 1.322 120.390 119.070 -0.003 0.000 2.913 67 H HA 0.219 4.775 4.556 0.000 0.000 0.365 67 H C -0.540 174.781 175.328 -0.011 0.000 1.155 67 H CA 0.438 56.483 56.048 -0.005 0.000 1.417 67 H CB -0.336 29.420 29.762 -0.009 0.000 1.386 67 H HN 0.030 nan 8.280 nan 0.000 0.614 68 T N 3.796 118.372 114.554 0.037 0.000 2.853 68 T HA 0.345 4.695 4.350 0.000 0.000 0.298 68 T C 0.503 175.213 174.700 0.017 0.000 0.978 68 T CA -0.380 61.711 62.100 -0.014 0.000 1.152 68 T CB 0.033 68.913 68.868 0.020 0.000 0.914 68 T HN 0.599 nan 8.240 nan 0.000 0.539 69 R N 1.403 121.861 120.500 -0.069 0.000 2.831 69 R HA 0.673 5.013 4.340 0.000 0.000 0.266 69 R C -1.008 175.248 176.300 -0.074 0.000 1.051 69 R CA -1.270 54.808 56.100 -0.037 0.000 0.943 69 R CB 1.260 31.520 30.300 -0.067 0.000 1.228 69 R HN 0.673 nan 8.270 nan 0.000 0.467 70 E N 0.393 120.539 120.200 -0.089 0.000 2.244 70 E HA 0.550 4.900 4.350 0.000 0.000 0.266 70 E C -1.013 175.474 176.600 -0.188 0.000 0.914 70 E CA -0.992 55.325 56.400 -0.139 0.000 0.794 70 E CB 2.307 31.912 29.700 -0.159 0.000 1.210 70 E HN 0.624 nan 8.360 nan 0.000 0.414 71 E N 1.008 121.084 120.200 -0.207 0.000 2.410 71 E HA 0.405 4.756 4.350 0.000 0.000 0.269 71 E C -1.055 175.386 176.600 -0.263 0.000 0.937 71 E CA -0.896 55.382 56.400 -0.204 0.000 0.793 71 E CB 1.614 31.264 29.700 -0.082 0.000 1.314 71 E HN 0.339 nan 8.360 nan 0.000 0.447 90 P HA 0.460 nan 4.420 nan 0.000 0.267 90 P C -0.464 176.928 177.300 0.153 0.000 1.195 90 P CA 0.284 63.424 63.100 0.066 0.000 0.773 90 P CB 1.251 32.950 31.700 -0.000 0.000 0.837 91 I N 0.807 121.508 120.570 0.219 0.000 2.647 91 I HA 0.338 4.508 4.170 0.000 0.000 0.295 91 I C -0.427 175.797 176.117 0.178 0.000 1.078 91 I CA -1.291 60.135 61.300 0.210 0.000 1.048 91 I CB 1.942 39.996 38.000 0.090 0.000 1.239 91 I HN 0.088 nan 8.210 nan 0.000 0.421 92 K N 5.352 125.763 120.400 0.019 0.000 2.383 92 K HA 0.533 4.853 4.320 0.000 0.000 0.286 92 K C -1.105 175.396 176.600 -0.165 0.000 1.051 92 K CA -0.015 56.065 56.287 -0.345 0.000 0.974 92 K CB 0.638 32.867 32.500 -0.452 0.000 0.968 92 K HN 0.502 nan 8.250 nan 0.000 0.475 93 V N 3.842 123.659 119.914 -0.162 0.000 2.876 93 V HA 0.328 4.448 4.120 0.000 0.000 0.312 93 V C -1.314 174.720 176.094 -0.100 0.000 1.085 93 V CA -0.772 61.471 62.300 -0.095 0.000 0.945 93 V CB 1.946 33.740 31.823 -0.049 0.000 1.017 93 V HN 0.901 nan 8.190 nan 0.000 0.428 94 Q N 3.191 122.946 119.800 -0.076 0.000 2.261 94 Q HA 0.695 5.035 4.340 0.000 0.000 0.252 94 Q C -0.932 175.033 176.000 -0.059 0.000 0.915 94 Q CA -0.326 55.436 55.803 -0.070 0.000 0.915 94 Q CB 1.704 30.410 28.738 -0.055 0.000 1.204 94 Q HN 1.131 nan 8.270 nan 0.000 0.421 95 V N 0.174 120.048 119.914 -0.067 0.000 3.188 95 V HA 0.951 5.071 4.120 0.000 0.000 0.305 95 V C 0.088 176.134 176.094 -0.079 0.000 1.232 95 V CA 0.042 62.303 62.300 -0.065 0.000 1.043 95 V CB 0.982 32.761 31.823 -0.074 0.000 1.068 95 V HN 1.129 nan 8.190 nan 0.000 0.439 96 G N 0.099 108.857 108.800 -0.070 0.000 2.584 96 G HA2 0.516 4.476 3.960 0.000 0.000 0.229 96 G HA3 0.516 4.476 3.960 0.000 0.000 0.229 96 G C 0.766 175.641 174.900 -0.042 0.000 1.320 96 G CA 0.263 45.314 45.100 -0.081 0.000 0.891 96 G HN 3.333 nan 8.290 nan 0.000 0.573 97 G N -2.187 106.592 108.800 -0.035 0.000 2.906 97 G HA2 0.603 4.563 3.960 0.000 0.000 0.686 97 G HA3 0.603 4.563 3.960 0.000 0.000 0.686 97 G C -0.308 174.609 174.900 0.027 0.000 1.170 97 G CA 0.881 45.985 45.100 0.006 0.000 0.775 97 G HN 2.837 nan 8.290 nan 0.000 0.630 98 A N 0.668 123.515 122.820 0.045 0.000 2.455 98 A HA 1.033 5.353 4.320 0.000 0.000 0.300 98 A C -0.033 177.588 177.584 0.061 0.000 1.040 98 A CA 0.405 52.479 52.037 0.063 0.000 0.697 98 A CB 2.140 21.183 19.000 0.072 0.000 1.265 98 A HN 2.378 nan 8.150 nan 0.000 0.407 99 T N 0.318 114.912 114.554 0.067 0.000 2.807 99 T HA 0.680 5.030 4.350 0.000 0.000 0.279 99 T C -0.720 174.022 174.700 0.070 0.000 0.993 99 T CA -0.066 62.070 62.100 0.059 0.000 0.970 99 T CB 0.812 69.710 68.868 0.050 0.000 0.950 99 T HN 2.139 nan 8.240 nan 0.000 0.441 100 V N 5.666 125.617 119.914 0.063 0.000 2.925 100 V HA 0.883 5.003 4.120 0.000 0.000 0.311 100 V C -1.731 174.393 176.094 0.051 0.000 1.104 100 V CA -1.169 61.172 62.300 0.068 0.000 0.954 100 V CB 1.779 33.648 31.823 0.076 0.000 1.022 100 V HN 1.101 nan 8.190 nan 0.000 0.427 101 L N 4.267 125.519 121.223 0.048 0.000 2.431 101 L HA 0.919 5.259 4.340 0.000 0.000 0.266 101 L C -0.711 176.178 176.870 0.031 0.000 0.978 101 L CA -0.992 53.870 54.840 0.036 0.000 0.822 101 L CB 1.765 43.843 42.059 0.032 0.000 1.310 101 L HN 0.742 nan 8.230 nan 0.000 0.409 102 V N 4.160 124.087 119.914 0.022 0.000 2.384 102 V HA 0.558 4.678 4.120 0.000 0.000 0.287 102 V C -0.576 175.525 176.094 0.012 0.000 1.020 102 V CA -0.288 62.021 62.300 0.015 0.000 0.850 102 V CB 1.595 33.423 31.823 0.008 0.000 0.987 102 V HN 0.655 nan 8.190 nan 0.000 0.436 103 L N 8.085 129.315 121.223 0.012 0.000 2.344 103 L HA 0.663 5.003 4.340 0.000 0.000 0.272 103 L C -2.187 174.688 176.870 0.009 0.000 1.035 103 L CA -1.782 53.065 54.840 0.012 0.000 0.807 103 L CB 1.905 43.974 42.059 0.016 0.000 1.237 103 L HN 0.493 nan 8.230 nan 0.000 0.442 104 P HA 0.170 nan 4.420 nan 0.000 0.274 104 P C -0.928 176.381 177.300 0.015 0.000 1.237 104 P CA -0.240 62.865 63.100 0.008 0.000 0.793 104 P CB 1.473 33.178 31.700 0.008 0.000 0.977 105 V N 2.517 122.442 119.914 0.018 0.000 2.482 105 V HA 0.107 4.227 4.120 0.000 0.000 0.295 105 V C 0.850 176.966 176.094 0.035 0.000 1.026 105 V CA -0.234 62.087 62.300 0.034 0.000 0.856 105 V CB 1.381 33.238 31.823 0.056 0.000 1.001 105 V HN 0.434 nan 8.190 nan 0.000 0.424 106 D N 2.066 122.487 120.400 0.034 0.000 2.117 106 D HA -0.056 4.585 4.640 0.000 0.000 0.198 106 D C 0.820 177.145 176.300 0.042 0.000 0.982 106 D CA 1.411 55.429 54.000 0.031 0.000 0.828 106 D CB 0.443 41.257 40.800 0.024 0.000 0.967 106 D HN 0.691 nan 8.370 nan 0.000 0.464 107 Q N -1.204 118.630 119.800 0.057 0.000 2.426 107 Q HA 0.368 4.708 4.340 0.000 0.000 0.278 107 Q C -2.034 174.033 176.000 0.112 0.000 1.007 107 Q CA -0.718 55.128 55.803 0.072 0.000 0.850 107 Q CB 1.681 30.443 28.738 0.041 0.000 1.427 107 Q HN 0.037 nan 8.270 nan 0.000 0.391 108 F N 2.636 122.555 119.950 -0.053 0.000 2.585 108 F HA 0.540 5.067 4.527 0.000 0.000 0.319 108 F C -1.465 174.258 175.800 -0.127 0.000 1.165 108 F CA -0.321 57.627 58.000 -0.086 0.000 0.949 108 F CB 1.626 40.582 39.000 -0.074 0.000 1.218 108 F HN 0.454 nan 8.300 nan 0.000 0.453 109 E N 5.008 124.690 120.200 -0.864 0.000 2.288 109 E HA 0.371 4.721 4.350 0.000 0.000 0.268 109 E C -1.379 174.565 176.600 -1.093 0.000 0.885 109 E CA -0.961 54.972 56.400 -0.778 0.000 0.767 109 E CB 2.788 32.025 29.700 -0.772 0.000 1.220 109 E HN 0.795 nan 8.360 nan 0.000 0.427 110 R N 2.277 122.384 120.500 -0.655 0.000 2.494 110 R HA 0.532 4.872 4.340 0.000 0.000 0.305 110 R C -1.085 175.008 176.300 -0.345 0.000 0.959 110 R CA -0.313 55.489 56.100 -0.498 0.000 0.864 110 R CB 0.619 30.827 30.300 -0.154 0.000 1.159 110 R HN 0.188 nan 8.270 nan 0.000 0.446 111 F N 0.000 119.905 119.950 -0.076 0.000 2.286 111 F HA 0.000 4.527 4.527 0.000 0.000 0.279 111 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 111 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574