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 3oh5_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.001 0.000 1.055 8 S CA 0.000 58.201 58.200 0.002 0.000 1.107 8 S CB 0.000 63.208 63.200 0.012 0.000 0.593 9 G N 2.087 110.880 108.800 -0.012 0.000 3.218 9 G HA2 0.517 4.477 3.960 -0.000 0.000 0.143 9 G HA3 0.517 4.477 3.960 -0.000 0.000 0.143 9 G C -0.317 174.571 174.900 -0.020 0.000 1.220 9 G CA 0.835 45.930 45.100 -0.009 0.000 1.382 9 G HN 0.494 nan 8.290 nan 0.000 0.682 10 K N -3.413 116.974 120.400 -0.021 0.000 5.058 10 K HA -0.102 4.218 4.320 -0.000 0.000 0.353 10 K C 1.264 177.845 176.600 -0.033 0.000 1.391 10 K CA 0.694 56.954 56.287 -0.045 0.000 1.622 10 K CB -0.601 31.869 32.500 -0.049 0.000 1.210 10 K HN 0.802 nan 8.250 nan 0.000 0.384 11 R N -0.165 120.338 120.500 0.006 0.000 2.376 11 R HA -0.130 4.210 4.340 -0.000 0.000 0.082 11 R C -1.660 174.683 176.300 0.072 0.000 0.917 11 R CA 2.204 58.342 56.100 0.065 0.000 1.718 11 R CB -2.897 27.483 30.300 0.133 0.000 0.497 11 R HN 0.447 nan 8.270 nan 0.000 0.695 12 P HA 0.158 nan 4.420 nan 0.000 0.229 12 P C 1.482 178.777 177.300 -0.008 0.000 1.160 12 P CA 0.943 64.075 63.100 0.054 0.000 0.777 12 P CB 0.131 31.888 31.700 0.095 0.000 0.814 13 I N -2.359 118.139 120.570 -0.120 0.000 3.649 13 I HA 0.173 4.343 4.170 -0.000 0.000 0.234 13 I C 0.017 176.060 176.117 -0.124 0.000 1.053 13 I CA 0.482 61.639 61.300 -0.238 0.000 1.538 13 I CB 0.661 38.303 38.000 -0.596 0.000 1.445 13 I HN -0.289 nan 8.210 nan 0.000 0.464 14 V N 0.068 119.916 119.914 -0.110 0.000 2.475 14 V HA 0.225 4.345 4.120 -0.000 0.000 0.290 14 V C -0.101 175.949 176.094 -0.074 0.000 1.795 14 V CA -0.426 61.830 62.300 -0.073 0.000 0.802 14 V CB 0.521 32.307 31.823 -0.061 0.000 1.314 14 V HN 0.773 nan 8.190 nan 0.000 0.350 15 A N 3.904 126.691 122.820 -0.055 0.000 2.227 15 A HA 0.580 4.900 4.320 -0.000 0.000 0.279 15 A C 0.298 177.835 177.584 -0.079 0.000 1.367 15 A CA 0.755 52.758 52.037 -0.056 0.000 0.824 15 A CB 0.007 18.984 19.000 -0.038 0.000 1.214 15 A HN 1.569 nan 8.150 nan 0.000 0.514 16 N N -1.191 117.447 118.700 -0.102 0.000 2.238 16 N HA 0.435 5.175 4.740 -0.000 0.000 0.302 16 N C -0.674 174.705 175.510 -0.218 0.000 1.072 16 N CA 0.166 53.116 53.050 -0.166 0.000 0.792 16 N CB 2.018 40.373 38.487 -0.220 0.000 1.425 16 N HN 0.741 nan 8.380 nan 0.000 0.478 17 S N 1.071 116.649 115.700 -0.203 0.000 2.713 17 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 17 S C -0.170 174.333 174.600 -0.163 0.000 1.168 17 S CA -0.601 57.513 58.200 -0.142 0.000 0.994 17 S CB 0.469 63.622 63.200 -0.078 0.000 1.054 17 S HN 0.489 nan 8.310 nan 0.000 0.555 18 I N 1.388 121.938 120.570 -0.033 0.000 2.411 18 I HA 0.392 4.562 4.170 -0.000 0.000 0.284 18 I C -0.190 175.952 176.117 0.042 0.000 1.012 18 I CA -0.024 61.312 61.300 0.060 0.000 1.119 18 I CB 1.441 39.515 38.000 0.123 0.000 1.261 18 I HN 0.671 nan 8.210 nan 0.000 0.448 19 Q N 4.849 124.675 119.800 0.043 0.000 2.266 19 Q HA 0.613 4.953 4.340 -0.000 0.000 0.261 19 Q C -0.353 175.670 176.000 0.039 0.000 0.985 19 Q CA -1.155 54.665 55.803 0.029 0.000 0.873 19 Q CB 1.903 30.650 28.738 0.015 0.000 1.306 19 Q HN 0.305 nan 8.270 nan 0.000 0.447 20 R N 1.143 121.660 120.500 0.028 0.000 2.615 20 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 20 R C 0.726 177.040 176.300 0.023 0.000 1.081 20 R CA -0.250 55.866 56.100 0.026 0.000 1.154 20 R CB 0.508 30.819 30.300 0.019 0.000 1.063 20 R HN 0.578 nan 8.270 nan 0.000 0.519 21 R N 0.603 121.116 120.500 0.022 0.000 1.981 21 R HA 0.123 4.463 4.340 -0.000 0.000 0.207 21 R C -0.103 176.205 176.300 0.014 0.000 1.375 21 R CA 1.306 57.417 56.100 0.018 0.000 1.068 21 R CB -0.681 29.631 30.300 0.019 0.000 0.890 21 R HN 0.918 nan 8.270 nan 0.000 0.481 22 G N 3.555 112.362 108.800 0.012 0.000 2.851 22 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.272 22 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.272 22 G C -0.744 174.161 174.900 0.008 0.000 1.100 22 G CA -0.225 44.881 45.100 0.009 0.000 1.197 22 G HN 0.122 nan 8.290 nan 0.000 0.561 23 K N 0.081 120.485 120.400 0.008 0.000 2.322 23 K HA 0.619 4.939 4.320 -0.000 0.000 0.283 23 K C 0.459 177.062 176.600 0.006 0.000 1.042 23 K CA 0.367 56.657 56.287 0.007 0.000 0.958 23 K CB 1.690 34.194 32.500 0.006 0.000 0.984 23 K HN 1.232 nan 8.250 nan 0.000 0.473 24 A N 3.795 126.618 122.820 0.005 0.000 2.586 24 A HA 0.183 4.503 4.320 -0.000 0.000 0.320 24 A C -0.025 177.561 177.584 0.004 0.000 1.281 24 A CA -0.792 51.248 52.037 0.004 0.000 0.775 24 A CB 0.274 19.277 19.000 0.004 0.000 1.122 24 A HN 0.656 nan 8.150 nan 0.000 0.470 25 K N 2.618 123.020 120.400 0.004 0.000 2.298 25 K HA 0.548 4.868 4.320 -0.000 0.000 0.280 25 K C -0.313 176.289 176.600 0.003 0.000 1.032 25 K CA 0.003 56.292 56.287 0.003 0.000 0.958 25 K CB 0.517 33.019 32.500 0.003 0.000 0.978 25 K HN 0.840 nan 8.250 nan 0.000 0.472 26 R N 1.621 122.123 120.500 0.003 0.000 3.343 26 R HA 0.066 4.406 4.340 -0.000 0.000 0.282 26 R C -0.709 175.593 176.300 0.002 0.000 0.974 26 R CA -0.646 55.456 56.100 0.002 0.000 0.857 26 R CB -0.510 29.791 30.300 0.002 0.000 1.322 26 R HN 0.628 nan 8.270 nan 0.000 0.537 27 E N 0.181 120.382 120.200 0.002 0.000 1.964 27 E HA 0.267 4.617 4.350 -0.000 0.000 0.203 27 E C 1.001 177.602 176.600 0.002 0.000 0.952 27 E CA 2.073 58.474 56.400 0.002 0.000 0.892 27 E CB -0.250 29.451 29.700 0.002 0.000 0.831 27 E HN 0.835 nan 8.360 nan 0.000 0.548 28 G N -2.962 105.839 108.800 0.002 0.000 4.449 28 G HA2 0.271 4.231 3.960 -0.000 0.000 0.195 28 G HA3 0.271 4.231 3.960 -0.000 0.000 0.195 28 G C 0.798 175.699 174.900 0.002 0.000 0.806 28 G CA 0.345 45.446 45.100 0.002 0.000 0.774 28 G HN 0.683 nan 8.290 nan 0.000 0.508 29 G N -0.656 108.145 108.800 0.002 0.000 2.175 29 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.265 29 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.265 29 G C 0.209 175.110 174.900 0.001 0.000 0.979 29 G CA 0.785 45.886 45.100 0.002 0.000 0.663 29 G HN 1.411 nan 8.290 nan 0.000 0.533 30 V N 0.056 119.970 119.914 0.001 0.000 2.538 30 V HA 0.655 4.775 4.120 -0.000 0.000 0.265 30 V C 0.865 176.959 176.094 0.001 0.000 0.977 30 V CA 0.666 62.967 62.300 0.001 0.000 0.852 30 V CB 0.441 32.265 31.823 0.001 0.000 1.058 30 V HN 1.947 nan 8.190 nan 0.000 0.462 31 G N 5.049 113.850 108.800 0.001 0.000 2.680 31 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 31 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 31 G C -0.241 174.660 174.900 0.001 0.000 1.460 31 G CA 0.026 45.127 45.100 0.001 0.000 1.275 31 G HN 0.512 nan 8.290 nan 0.000 0.506 32 K N 0.510 120.911 120.400 0.001 0.000 2.283 32 K HA 0.528 4.848 4.320 -0.000 0.000 0.257 32 K C -0.136 176.465 176.600 0.001 0.000 1.066 32 K CA -0.598 55.690 56.287 0.001 0.000 0.891 32 K CB 1.714 34.215 32.500 0.001 0.000 1.438 32 K HN 0.773 nan 8.250 nan 0.000 0.464 33 K N 0.166 120.567 120.400 0.001 0.000 2.229 33 K HA 0.132 4.452 4.320 -0.000 0.000 0.250 33 K C -0.079 176.522 176.600 0.002 0.000 1.016 33 K CA -0.218 56.070 56.287 0.002 0.000 0.866 33 K CB 0.192 32.693 32.500 0.002 0.000 1.028 33 K HN 0.611 nan 8.250 nan 0.000 0.514 34 T N -1.437 113.118 114.554 0.002 0.000 2.952 34 T HA 0.378 4.728 4.350 -0.000 0.000 0.305 34 T C -1.080 173.621 174.700 0.002 0.000 1.064 34 T CA -0.641 61.461 62.100 0.002 0.000 1.008 34 T CB 1.548 70.417 68.868 0.002 0.000 1.078 34 T HN 0.827 nan 8.240 nan 0.000 0.459 35 T N 0.730 115.285 114.554 0.003 0.000 2.848 35 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 35 T C 0.580 175.282 174.700 0.003 0.000 0.995 35 T CA -0.436 61.666 62.100 0.003 0.000 0.970 35 T CB 1.188 70.058 68.868 0.002 0.000 0.976 35 T HN 1.111 nan 8.240 nan 0.000 0.441 36 G N 3.021 111.823 108.800 0.003 0.000 2.335 36 G HA2 0.403 4.363 3.960 -0.000 0.000 0.268 36 G HA3 0.403 4.363 3.960 -0.000 0.000 0.268 36 G C 0.570 175.472 174.900 0.004 0.000 1.228 36 G CA -0.524 44.578 45.100 0.004 0.000 0.968 36 G HN 0.716 nan 8.290 nan 0.000 0.459 37 I N 1.128 121.701 120.570 0.004 0.000 3.783 37 I HA 0.236 4.405 4.170 -0.000 0.000 0.310 37 I C 0.874 176.993 176.117 0.004 0.000 1.274 37 I CA 0.164 61.467 61.300 0.004 0.000 1.294 37 I CB -0.106 37.896 38.000 0.004 0.000 1.051 37 I HN 0.487 nan 8.210 nan 0.000 0.435 38 S N 0.422 116.125 115.700 0.005 0.000 2.675 38 S HA 0.314 4.784 4.470 -0.000 0.000 0.297 38 S C -1.421 173.183 174.600 0.007 0.000 1.035 38 S CA -0.822 57.381 58.200 0.005 0.000 0.852 38 S CB 0.624 63.827 63.200 0.005 0.000 1.051 38 S HN 0.107 nan 8.310 nan 0.000 0.451 39 K N 2.812 123.216 120.400 0.007 0.000 2.244 39 K HA 0.596 4.916 4.320 -0.000 0.000 0.260 39 K C -0.228 176.378 176.600 0.010 0.000 0.951 39 K CA -1.034 55.258 56.287 0.009 0.000 0.826 39 K CB 1.780 34.286 32.500 0.009 0.000 1.108 39 K HN 0.498 nan 8.250 nan 0.000 0.433 40 R N 1.479 121.987 120.500 0.013 0.000 2.950 40 R HA 0.424 4.764 4.340 -0.000 0.000 0.253 40 R C -0.902 175.410 176.300 0.021 0.000 1.168 40 R CA -0.893 55.215 56.100 0.013 0.000 1.014 40 R CB 1.387 31.695 30.300 0.012 0.000 1.228 40 R HN 0.520 nan 8.270 nan 0.000 0.487 41 R N 2.247 122.760 120.500 0.023 0.000 2.215 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.336 41 R C 0.195 176.530 176.300 0.057 0.000 0.996 41 R CA -0.338 55.786 56.100 0.039 0.000 0.847 41 R CB 1.095 31.415 30.300 0.034 0.000 1.127 41 R HN 0.580 nan 8.270 nan 0.000 0.465 42 Q N 1.453 121.297 119.800 0.074 0.000 2.189 42 Q HA 0.245 4.585 4.340 -0.000 0.000 0.193 42 Q C -1.115 175.002 176.000 0.196 0.000 1.034 42 Q CA -0.452 55.412 55.803 0.101 0.000 1.062 42 Q CB 0.923 29.702 28.738 0.068 0.000 1.118 42 Q HN 0.502 nan 8.270 nan 0.000 0.569 43 Y N 1.228 121.529 120.300 0.001 0.000 2.278 43 Y HA 0.286 4.836 4.550 -0.000 0.000 0.328 43 Y C -2.541 173.360 175.900 0.001 0.000 1.166 43 Y CA -1.866 56.234 58.100 0.001 0.000 1.211 43 Y CB 1.439 39.899 38.460 0.000 0.000 1.167 43 Y HN 0.366 nan 8.280 nan 0.000 0.434 44 P HA 0.249 nan 4.420 nan 0.000 0.291 44 P C -0.877 176.290 177.300 -0.221 0.000 1.378 44 P CA -0.126 62.902 63.100 -0.120 0.000 0.853 44 P CB 0.835 32.487 31.700 -0.079 0.000 1.002 45 N N 3.166 121.766 118.700 -0.166 0.000 2.530 45 N HA 0.144 4.884 4.740 -0.000 0.000 0.273 45 N C 0.412 175.863 175.510 -0.098 0.000 1.173 45 N CA -0.282 52.673 53.050 -0.158 0.000 0.967 45 N CB 0.495 38.939 38.487 -0.071 0.000 1.109 45 N HN 0.226 nan 8.380 nan 0.000 0.453 46 L N 0.395 121.560 121.223 -0.097 0.000 2.499 46 L HA 0.051 4.391 4.340 -0.000 0.000 0.281 46 L C 1.219 178.067 176.870 -0.037 0.000 1.234 46 L CA 0.328 55.129 54.840 -0.065 0.000 0.839 46 L CB -0.134 41.883 42.059 -0.070 0.000 1.104 46 L HN 0.324 nan 8.230 nan 0.000 0.500 47 Q N 1.832 121.619 119.800 -0.022 0.000 2.641 47 Q HA -0.023 4.317 4.340 -0.000 0.000 0.225 47 Q C 0.507 176.510 176.000 0.004 0.000 1.309 47 Q CA 0.058 55.859 55.803 -0.004 0.000 0.935 47 Q CB 0.412 29.154 28.738 0.007 0.000 1.557 47 Q HN 0.604 nan 8.270 nan 0.000 0.563 48 K N 1.513 121.915 120.400 0.003 0.000 1.993 48 K HA -0.038 4.282 4.320 -0.000 0.000 0.222 48 K C 0.138 176.753 176.600 0.024 0.000 1.021 48 K CA 1.198 57.491 56.287 0.010 0.000 1.023 48 K CB -0.596 31.911 32.500 0.010 0.000 0.799 48 K HN 0.365 nan 8.250 nan 0.000 0.444 49 V N -1.363 118.567 119.914 0.027 0.000 3.670 49 V HA -0.246 3.874 4.120 -0.000 0.000 0.524 49 V C -0.069 176.054 176.094 0.047 0.000 0.682 49 V CA 0.918 63.239 62.300 0.035 0.000 2.081 49 V CB -0.767 31.077 31.823 0.035 0.000 2.492 49 V HN 0.659 nan 8.190 nan 0.000 0.515 50 R N 1.261 121.791 120.500 0.051 0.000 2.514 50 R HA 0.776 5.116 4.340 -0.000 0.000 0.301 50 R C -1.222 175.122 176.300 0.074 0.000 0.962 50 R CA -0.718 55.419 56.100 0.061 0.000 0.882 50 R CB 1.970 32.298 30.300 0.046 0.000 1.143 50 R HN 0.714 nan 8.270 nan 0.000 0.452 51 V N 5.364 125.337 119.914 0.098 0.000 2.380 51 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 51 V C -0.289 175.872 176.094 0.112 0.000 1.015 51 V CA -0.808 61.545 62.300 0.088 0.000 0.834 51 V CB 1.363 33.206 31.823 0.033 0.000 1.009 51 V HN 0.783 nan 8.190 nan 0.000 0.428 52 R N 2.730 123.276 120.500 0.076 0.000 2.459 52 R HA 0.848 5.188 4.340 -0.000 0.000 0.281 52 R C -0.801 175.526 176.300 0.044 0.000 1.050 52 R CA -0.457 55.684 56.100 0.068 0.000 1.055 52 R CB 2.043 32.373 30.300 0.051 0.000 1.045 52 R HN 0.459 nan 8.270 nan 0.000 0.495 53 V N 0.353 120.297 119.914 0.049 0.000 3.225 53 V HA 0.592 4.712 4.120 -0.000 0.000 0.293 53 V C -1.586 174.531 176.094 0.039 0.000 1.405 53 V CA -0.671 61.639 62.300 0.017 0.000 1.038 53 V CB 2.424 34.208 31.823 -0.064 0.000 1.123 53 V HN 0.857 nan 8.190 nan 0.000 0.447 54 A N 2.248 125.089 122.820 0.035 0.000 2.644 54 A HA 0.679 4.999 4.320 -0.000 0.000 0.343 54 A C 0.849 178.453 177.584 0.033 0.000 1.324 54 A CA 0.303 52.361 52.037 0.034 0.000 0.846 54 A CB 0.741 19.761 19.000 0.032 0.000 1.128 54 A HN 1.410 nan 8.150 nan 0.000 0.484 55 G N 0.173 108.995 108.800 0.037 0.000 2.396 55 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 55 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 55 G C 1.158 176.072 174.900 0.023 0.000 1.166 55 G CA 1.404 46.523 45.100 0.032 0.000 0.793 55 G HN 0.585 nan 8.290 nan 0.000 0.533 56 Q N -1.011 118.801 119.800 0.020 0.000 1.845 56 Q HA 0.239 4.579 4.340 -0.000 0.000 0.152 56 Q C -0.491 175.517 176.000 0.013 0.000 0.453 56 Q CA 0.189 55.999 55.803 0.013 0.000 0.693 56 Q CB 0.731 29.471 28.738 0.005 0.000 0.936 56 Q HN 0.167 nan 8.270 nan 0.000 0.323 57 E N 0.780 120.983 120.200 0.006 0.000 3.386 57 E HA 0.353 4.703 4.350 -0.000 0.000 0.236 57 E C -0.842 175.754 176.600 -0.007 0.000 1.227 57 E CA -0.030 56.373 56.400 0.005 0.000 0.970 57 E CB 0.887 30.587 29.700 0.001 0.000 1.343 57 E HN 0.316 nan 8.360 nan 0.000 0.397 58 I N 0.587 121.160 120.570 0.006 0.000 2.493 58 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 58 I C 0.268 176.386 176.117 0.002 0.000 0.998 58 I CA -0.423 60.860 61.300 -0.029 0.000 1.137 58 I CB 1.965 39.952 38.000 -0.021 0.000 1.310 58 I HN -0.090 nan 8.210 nan 0.000 0.445 59 T N 4.996 119.493 114.554 -0.096 0.000 2.856 59 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 59 T C -0.816 173.776 174.700 -0.180 0.000 1.008 59 T CA -0.390 61.694 62.100 -0.028 0.000 0.997 59 T CB 0.843 69.693 68.868 -0.031 0.000 0.992 59 T HN 0.084 nan 8.240 nan 0.000 0.454 60 F N 1.291 121.216 119.950 -0.042 0.000 2.507 60 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 60 F C 0.915 176.702 175.800 -0.023 0.000 1.116 60 F CA -1.190 56.789 58.000 -0.035 0.000 0.930 60 F CB 1.529 40.502 39.000 -0.046 0.000 1.146 60 F HN 0.251 nan 8.300 nan 0.000 0.447 61 R N 2.329 122.903 120.500 0.124 0.000 2.891 61 R HA 0.375 4.715 4.340 -0.000 0.000 0.248 61 R C -0.629 175.728 176.300 0.095 0.000 1.439 61 R CA -0.234 55.916 56.100 0.083 0.000 1.288 61 R CB 0.562 30.883 30.300 0.035 0.000 1.212 61 R HN 0.468 nan 8.270 nan 0.000 0.605 62 V N 1.185 121.164 119.914 0.108 0.000 2.966 62 V HA 0.632 4.752 4.120 -0.000 0.000 0.317 62 V C -0.291 175.828 176.094 0.041 0.000 1.070 62 V CA -0.767 61.577 62.300 0.072 0.000 1.008 62 V CB 1.865 33.729 31.823 0.068 0.000 1.070 62 V HN 0.663 nan 8.190 nan 0.000 0.457 63 A N 4.681 127.507 122.820 0.010 0.000 2.350 63 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 63 A C 0.591 178.209 177.584 0.058 0.000 1.231 63 A CA 0.175 52.216 52.037 0.007 0.000 0.883 63 A CB -0.065 18.905 19.000 -0.050 0.000 1.133 63 A HN 1.798 nan 8.150 nan 0.000 0.533 64 A N 3.020 125.872 122.820 0.054 0.000 2.515 64 A HA 0.411 4.731 4.320 -0.000 0.000 0.276 64 A C 1.201 178.834 177.584 0.081 0.000 1.104 64 A CA 1.125 53.201 52.037 0.064 0.000 0.822 64 A CB -0.548 18.479 19.000 0.045 0.000 1.016 64 A HN 2.343 nan 8.150 nan 0.000 0.530 65 S N 1.501 117.270 115.700 0.114 0.000 4.596 65 S HA -0.077 4.393 4.470 -0.000 0.000 0.057 65 S C 0.510 175.249 174.600 0.232 0.000 0.865 65 S CA 0.551 58.847 58.200 0.161 0.000 0.941 65 S CB -1.132 62.193 63.200 0.209 0.000 0.424 65 S HN 0.919 nan 8.310 nan 0.000 0.794 66 H N 0.532 119.604 119.070 0.003 0.000 3.367 66 H HA 0.301 4.857 4.556 -0.000 0.000 0.257 66 H C 1.313 176.636 175.328 -0.008 0.000 1.201 66 H CA 0.467 56.511 56.048 -0.006 0.000 1.102 66 H CB 0.381 30.135 29.762 -0.012 0.000 1.656 66 H HN 0.361 nan 8.280 nan 0.000 0.662 67 I N 2.393 123.028 120.570 0.109 0.000 2.145 67 I HA -0.217 3.953 4.170 -0.000 0.000 0.244 67 I C -0.408 175.807 176.117 0.164 0.000 1.075 67 I CA 1.412 62.776 61.300 0.107 0.000 1.332 67 I CB -1.901 36.176 38.000 0.128 0.000 1.033 67 I HN 0.201 nan 8.210 nan 0.000 0.410 68 P HA -0.240 nan 4.420 nan 0.000 0.216 68 P C 1.610 178.960 177.300 0.083 0.000 1.150 68 P CA 1.812 64.977 63.100 0.109 0.000 0.837 68 P CB -0.017 31.678 31.700 -0.008 0.000 0.786 69 K N 0.423 120.824 120.400 0.000 0.000 2.211 69 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 69 K C 1.920 178.462 176.600 -0.096 0.000 1.050 69 K CA 0.842 57.110 56.287 -0.032 0.000 0.945 69 K CB -1.163 31.323 32.500 -0.023 0.000 0.732 69 K HN -0.108 nan 8.250 nan 0.000 0.451 70 V N 0.474 120.280 119.914 -0.179 0.000 2.332 70 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 70 V C 1.739 177.582 176.094 -0.419 0.000 1.055 70 V CA 1.868 63.863 62.300 -0.508 0.000 1.038 70 V CB -0.611 30.799 31.823 -0.689 0.000 0.651 70 V HN 0.304 nan 8.190 nan 0.000 0.450 71 Y N 0.247 120.443 120.300 -0.173 0.000 2.220 71 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 71 Y C 2.623 178.474 175.900 -0.082 0.000 1.129 71 Y CA 1.632 59.666 58.100 -0.110 0.000 1.161 71 Y CB -0.308 38.106 38.460 -0.077 0.000 0.997 71 Y HN 0.288 nan 8.280 nan 0.000 0.522 72 E N 0.675 120.914 120.200 0.065 0.000 2.130 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 72 E C 1.931 178.528 176.600 -0.005 0.000 0.998 72 E CA 1.344 57.757 56.400 0.021 0.000 0.806 72 E CB -0.271 29.430 29.700 0.002 0.000 0.738 72 E HN 0.463 nan 8.360 nan 0.000 0.459 73 L N 0.282 121.478 121.223 -0.046 0.000 1.955 73 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 73 L C 2.683 179.539 176.870 -0.023 0.000 1.072 73 L CA 1.335 56.149 54.840 -0.043 0.000 0.755 73 L CB -0.925 41.078 42.059 -0.092 0.000 0.888 73 L HN 0.149 nan 8.230 nan 0.000 0.432 74 V N 0.193 120.073 119.914 -0.056 0.000 2.313 74 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 74 V C 1.545 177.649 176.094 0.018 0.000 1.070 74 V CA 1.741 64.031 62.300 -0.017 0.000 1.057 74 V CB -0.426 31.376 31.823 -0.036 0.000 0.653 74 V HN 0.439 nan 8.190 nan 0.000 0.450 75 E N 0.860 121.076 120.200 0.027 0.000 2.773 75 E HA 0.074 4.424 4.350 -0.000 0.000 0.302 75 E C -0.350 176.261 176.600 0.019 0.000 1.574 75 E CA -0.090 56.327 56.400 0.028 0.000 1.775 75 E CB -0.075 29.645 29.700 0.033 0.000 1.413 75 E HN 0.377 nan 8.360 nan 0.000 0.471 76 R N 0.440 120.950 120.500 0.018 0.000 2.473 76 R HA 0.338 4.678 4.340 -0.000 0.000 0.303 76 R C -0.722 175.589 176.300 0.018 0.000 1.002 76 R CA -0.644 55.465 56.100 0.016 0.000 0.884 76 R CB 1.560 31.870 30.300 0.017 0.000 1.173 76 R HN 0.033 nan 8.270 nan 0.000 0.464 77 A N 3.371 126.200 122.820 0.016 0.000 3.016 77 A HA 0.252 4.572 4.320 -0.000 0.000 0.303 77 A C 0.328 177.920 177.584 0.013 0.000 1.507 77 A CA -0.455 51.591 52.037 0.015 0.000 1.196 77 A CB -0.043 18.965 19.000 0.014 0.000 1.169 77 A HN 0.533 nan 8.150 nan 0.000 0.544 78 K N 1.341 121.750 120.400 0.014 0.000 2.469 78 K HA 0.226 4.546 4.320 -0.000 0.000 0.201 78 K C 0.922 177.529 176.600 0.011 0.000 1.028 78 K CA 0.343 56.637 56.287 0.012 0.000 1.170 78 K CB 0.390 32.899 32.500 0.014 0.000 0.874 78 K HN 0.814 nan 8.250 nan 0.000 0.507 79 G N 2.058 110.865 108.800 0.012 0.000 2.557 79 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.299 79 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.299 79 G C -0.451 174.454 174.900 0.009 0.000 0.146 79 G CA 0.353 45.459 45.100 0.010 0.000 1.150 79 G HN 0.300 nan 8.290 nan 0.000 0.532 80 L N 2.274 123.502 121.223 0.009 0.000 2.580 80 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 80 L C 0.720 177.594 176.870 0.006 0.000 0.955 80 L CA -1.055 53.789 54.840 0.007 0.000 0.886 80 L CB 1.645 43.708 42.059 0.007 0.000 1.263 80 L HN 0.468 nan 8.230 nan 0.000 0.406 81 K N 0.980 121.383 120.400 0.005 0.000 2.343 81 K HA 0.180 4.500 4.320 -0.000 0.000 0.250 81 K C 0.054 176.655 176.600 0.002 0.000 1.087 81 K CA -0.654 55.635 56.287 0.004 0.000 0.853 81 K CB 0.313 32.815 32.500 0.003 0.000 1.133 81 K HN 0.241 nan 8.250 nan 0.000 0.509 82 L N 0.916 122.140 121.223 0.000 0.000 2.558 82 L HA -0.193 4.147 4.340 -0.000 0.000 0.301 82 L C 0.749 177.616 176.870 -0.004 0.000 1.267 82 L CA 1.455 56.294 54.840 -0.002 0.000 0.854 82 L CB 0.175 42.233 42.059 -0.002 0.000 1.103 82 L HN 0.833 nan 8.230 nan 0.000 0.522 83 E N 0.440 120.636 120.200 -0.007 0.000 2.209 83 E HA 0.194 4.544 4.350 -0.000 0.000 0.192 83 E C 0.873 177.463 176.600 -0.017 0.000 0.979 83 E CA 0.981 57.374 56.400 -0.011 0.000 1.419 83 E CB -0.278 29.415 29.700 -0.011 0.000 3.128 83 E HN 0.865 nan 8.360 nan 0.000 0.975 84 G N 1.585 110.375 108.800 -0.017 0.000 2.609 84 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.235 84 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.235 84 G C 0.913 175.792 174.900 -0.035 0.000 1.177 84 G CA 0.858 45.944 45.100 -0.023 0.000 0.707 84 G HN 0.243 nan 8.290 nan 0.000 0.513 85 L N 0.850 122.051 121.223 -0.037 0.000 2.035 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 85 L C 2.610 179.452 176.870 -0.047 0.000 1.173 85 L CA 2.022 56.830 54.840 -0.052 0.000 0.852 85 L CB -1.157 40.874 42.059 -0.048 0.000 0.946 85 L HN 1.464 nan 8.230 nan 0.000 0.483 86 S N -0.584 115.097 115.700 -0.031 0.000 3.533 86 S HA -0.102 4.368 4.470 -0.000 0.000 0.347 86 S C -1.597 172.992 174.600 -0.018 0.000 1.101 86 S CA 0.787 58.977 58.200 -0.016 0.000 1.009 86 S CB -1.850 61.347 63.200 -0.004 0.000 0.916 86 S HN 0.437 nan 8.310 nan 0.000 0.496 87 P HA 0.182 nan 4.420 nan 0.000 0.233 87 P C 1.443 178.729 177.300 -0.023 0.000 1.157 87 P CA 0.443 63.495 63.100 -0.079 0.000 0.876 87 P CB 0.094 31.674 31.700 -0.199 0.000 0.947 88 K N 0.677 121.061 120.400 -0.027 0.000 2.009 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 88 K C 1.938 178.546 176.600 0.013 0.000 1.049 88 K CA 1.876 58.158 56.287 -0.009 0.000 0.929 88 K CB -0.458 32.034 32.500 -0.014 0.000 0.714 88 K HN 0.212 nan 8.250 nan 0.000 0.440 89 E N 1.912 122.120 120.200 0.014 0.000 2.017 89 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 89 E C 2.031 178.656 176.600 0.042 0.000 0.997 89 E CA 1.087 57.501 56.400 0.023 0.000 0.804 89 E CB -0.977 28.734 29.700 0.018 0.000 0.757 89 E HN 0.159 nan 8.360 nan 0.000 0.448 90 I N 1.084 121.689 120.570 0.059 0.000 2.113 90 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 90 I C 1.972 178.159 176.117 0.116 0.000 1.057 90 I CA 1.809 63.169 61.300 0.101 0.000 1.314 90 I CB -0.646 37.459 38.000 0.176 0.000 1.022 90 I HN 0.181 nan 8.210 nan 0.000 0.408 91 K N -0.315 120.158 120.400 0.121 0.000 2.487 91 K HA -0.097 4.223 4.320 -0.000 0.000 0.192 91 K C 1.640 178.281 176.600 0.069 0.000 1.027 91 K CA 0.485 56.846 56.287 0.124 0.000 1.054 91 K CB 0.252 32.817 32.500 0.110 0.000 0.824 91 K HN 0.071 nan 8.250 nan 0.000 0.510 92 K N -0.418 120.012 120.400 0.050 0.000 2.567 92 K HA 0.102 4.422 4.320 -0.000 0.000 0.199 92 K C 0.638 177.255 176.600 0.028 0.000 1.412 92 K CA 0.344 56.651 56.287 0.033 0.000 1.020 92 K CB 0.736 33.250 32.500 0.023 0.000 1.487 92 K HN -0.136 nan 8.250 nan 0.000 0.531 93 E N 1.874 122.090 120.200 0.028 0.000 2.505 93 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 93 E C 1.335 177.952 176.600 0.028 0.000 1.111 93 E CA 0.082 56.496 56.400 0.024 0.000 0.887 93 E CB -0.274 29.439 29.700 0.022 0.000 0.913 93 E HN 0.315 nan 8.360 nan 0.000 0.517 94 L N -0.068 121.176 121.223 0.036 0.000 1.841 94 L HA -0.064 4.276 4.340 -0.000 0.000 0.236 94 L C 0.417 177.302 176.870 0.025 0.000 1.083 94 L CA 1.114 55.974 54.840 0.034 0.000 0.910 94 L CB 0.144 42.231 42.059 0.047 0.000 0.915 94 L HN 0.102 nan 8.230 nan 0.000 0.454 95 L N -2.094 119.144 121.223 0.026 0.000 3.025 95 L HA 0.443 4.783 4.340 -0.000 0.000 0.240 95 L C -1.014 175.870 176.870 0.023 0.000 0.985 95 L CA -0.206 54.647 54.840 0.021 0.000 1.029 95 L CB 1.412 43.482 42.059 0.018 0.000 1.519 95 L HN 0.452 nan 8.230 nan 0.000 0.422 96 K N 0.000 120.412 120.400 0.019 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543