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 1rzr_1_Y DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 Q N -0.621 119.173 119.800 -0.010 0.000 2.472 3 Q HA 0.612 4.953 4.340 0.000 0.000 0.281 3 Q C -2.074 173.920 176.000 -0.009 0.000 0.997 3 Q CA -0.581 55.224 55.803 0.003 0.000 0.828 3 Q CB 1.844 30.581 28.738 -0.002 0.000 1.443 3 Q HN 0.218 nan 8.270 nan 0.000 0.390 4 K N 0.238 120.643 120.400 0.009 0.000 2.575 4 K HA 0.645 4.966 4.320 0.000 0.000 0.279 4 K C -1.970 174.572 176.600 -0.097 0.000 0.969 4 K CA -0.222 56.011 56.287 -0.089 0.000 0.868 4 K CB 2.510 34.962 32.500 -0.080 0.000 1.457 4 K HN 0.567 nan 8.250 nan 0.000 0.426 5 T N 1.950 116.285 114.554 -0.366 0.000 2.912 5 T HA 0.756 5.106 4.350 0.000 0.000 0.299 5 T C -1.398 172.989 174.700 -0.522 0.000 1.052 5 T CA -0.521 61.454 62.100 -0.208 0.000 0.996 5 T CB 0.414 69.230 68.868 -0.087 0.000 1.070 5 T HN 0.309 nan 8.240 nan 0.000 0.465 6 F N 0.437 120.402 119.950 0.025 0.000 2.629 6 F HA 0.625 5.152 4.527 0.000 0.000 0.316 6 F C 0.523 176.343 175.800 0.033 0.000 1.081 6 F CA -1.324 56.689 58.000 0.022 0.000 0.954 6 F CB 1.205 40.214 39.000 0.014 0.000 1.337 6 F HN 0.499 nan 8.300 nan 0.000 0.474 7 T N -0.282 114.413 114.554 0.235 0.000 2.733 7 T HA 0.550 4.900 4.350 0.000 0.000 0.294 7 T C -0.364 174.416 174.700 0.134 0.000 0.956 7 T CA -0.769 61.425 62.100 0.156 0.000 0.987 7 T CB 0.512 69.440 68.868 0.101 0.000 0.920 7 T HN 0.839 nan 8.240 nan 0.000 0.470 8 V N 2.540 122.512 119.914 0.097 0.000 2.655 8 V HA 0.382 4.502 4.120 0.000 0.000 0.300 8 V C 1.111 177.230 176.094 0.041 0.000 1.044 8 V CA 0.727 63.052 62.300 0.042 0.000 1.095 8 V CB 0.881 32.694 31.823 -0.015 0.000 0.952 8 V HN 1.093 nan 8.190 nan 0.000 0.485 9 T N 3.535 118.107 114.554 0.030 0.000 3.034 9 T HA 0.319 4.669 4.350 0.000 0.000 0.248 9 T C 1.062 175.773 174.700 0.017 0.000 1.040 9 T CA 0.610 62.728 62.100 0.029 0.000 1.107 9 T CB -0.381 68.506 68.868 0.032 0.000 0.932 9 T HN 1.777 nan 8.240 nan 0.000 0.474 10 A N 1.842 124.664 122.820 0.004 0.000 2.598 10 A HA 0.070 4.391 4.320 0.000 0.000 0.239 10 A C 0.780 178.372 177.584 0.014 0.000 1.032 10 A CA 0.680 52.719 52.037 0.003 0.000 0.760 10 A CB -0.257 18.738 19.000 -0.010 0.000 0.946 10 A HN 0.695 nan 8.150 nan 0.000 0.512 11 D N 1.406 121.815 120.400 0.015 0.000 2.312 11 D HA -0.082 4.558 4.640 0.000 0.000 0.211 11 D C 1.889 178.203 176.300 0.023 0.000 0.964 11 D CA 1.451 55.461 54.000 0.018 0.000 0.877 11 D CB 0.016 40.824 40.800 0.013 0.000 0.924 11 D HN 0.619 nan 8.370 nan 0.000 0.515 12 S N -0.351 115.366 115.700 0.028 0.000 2.501 12 S HA 0.330 4.800 4.470 0.000 0.000 0.220 12 S C 1.373 176.038 174.600 0.108 0.000 0.997 12 S CA -0.001 58.226 58.200 0.045 0.000 0.919 12 S CB -0.287 62.936 63.200 0.039 0.000 0.778 12 S HN 0.446 nan 8.310 nan 0.000 0.523 13 G N 1.913 110.757 108.800 0.074 0.000 2.796 13 G HA2 -0.162 3.799 3.960 0.000 0.000 0.571 13 G HA3 -0.162 3.799 3.960 0.000 0.000 0.571 13 G C -0.389 174.506 174.900 -0.008 0.000 1.370 13 G CA -0.363 44.777 45.100 0.066 0.000 0.856 13 G HN 0.893 nan 8.290 nan 0.000 0.538 14 I N 1.938 122.389 120.570 -0.198 0.000 2.329 14 I HA 0.514 4.684 4.170 0.000 0.000 0.295 14 I C -0.206 175.597 176.117 -0.523 0.000 1.109 14 I CA 0.268 61.399 61.300 -0.281 0.000 1.297 14 I CB -1.186 36.636 38.000 -0.297 0.000 1.433 14 I HN 0.689 nan 8.210 nan 0.000 0.509 15 H N 4.804 123.834 119.070 -0.067 0.000 2.950 15 H HA 0.570 5.126 4.556 0.000 0.000 0.272 15 H C 0.600 175.902 175.328 -0.043 0.000 1.495 15 H CA 0.233 56.248 56.048 -0.054 0.000 1.183 15 H CB 1.252 30.985 29.762 -0.048 0.000 1.867 15 H HN 0.702 nan 8.280 nan 0.000 0.597 16 A N 0.623 123.516 122.820 0.121 0.000 5.668 16 A HA -0.351 3.969 4.320 0.000 0.000 0.317 16 A C 2.015 179.609 177.584 0.017 0.000 1.826 16 A CA 1.840 53.905 52.037 0.047 0.000 0.735 16 A CB -0.958 18.062 19.000 0.034 0.000 1.336 16 A HN 0.771 nan 8.150 nan 0.000 0.396 17 R N 0.189 120.693 120.500 0.006 0.000 2.122 17 R HA -0.153 4.187 4.340 0.000 0.000 0.236 17 R C -0.040 176.250 176.300 -0.016 0.000 1.129 17 R CA 2.373 58.469 56.100 -0.006 0.000 0.925 17 R CB -2.391 27.905 30.300 -0.007 0.000 0.850 17 R HN 0.655 nan 8.270 nan 0.000 0.431 18 P HA -0.233 nan 4.420 nan 0.000 0.219 18 P C 1.169 178.435 177.300 -0.055 0.000 1.161 18 P CA 2.533 65.610 63.100 -0.038 0.000 0.909 18 P CB -0.188 31.489 31.700 -0.038 0.000 0.793 19 A N -0.992 121.793 122.820 -0.058 0.000 1.873 19 A HA -0.180 4.140 4.320 0.000 0.000 0.215 19 A C 2.321 179.874 177.584 -0.051 0.000 1.186 19 A CA 2.623 54.615 52.037 -0.076 0.000 0.616 19 A CB -2.012 16.930 19.000 -0.096 0.000 0.823 19 A HN 0.360 nan 8.150 nan 0.000 0.442 20 T N -1.825 112.709 114.554 -0.032 0.000 2.881 20 T HA -0.146 4.205 4.350 0.000 0.000 0.270 20 T C 1.648 176.331 174.700 -0.029 0.000 1.068 20 T CA 2.183 64.267 62.100 -0.027 0.000 1.131 20 T CB -1.113 67.745 68.868 -0.018 0.000 0.871 20 T HN 0.563 nan 8.240 nan 0.000 0.479 21 T N -0.689 113.846 114.554 -0.032 0.000 3.067 21 T HA 0.253 4.603 4.350 0.000 0.000 0.261 21 T C 1.666 176.345 174.700 -0.034 0.000 1.110 21 T CA 0.292 62.374 62.100 -0.031 0.000 1.113 21 T CB -0.243 68.608 68.868 -0.028 0.000 0.917 21 T HN 0.260 nan 8.240 nan 0.000 0.499 22 L N 1.326 122.523 121.223 -0.043 0.000 2.084 22 L HA 0.277 4.617 4.340 0.000 0.000 0.202 22 L C 2.540 179.392 176.870 -0.030 0.000 1.074 22 L CA 1.096 55.908 54.840 -0.046 0.000 0.757 22 L CB -0.638 41.374 42.059 -0.077 0.000 0.918 22 L HN 0.071 nan 8.230 nan 0.000 0.444 23 V N -0.260 119.633 119.914 -0.035 0.000 2.546 23 V HA -0.348 3.772 4.120 0.000 0.000 0.254 23 V C 2.538 178.623 176.094 -0.016 0.000 1.076 23 V CA 2.027 64.312 62.300 -0.023 0.000 1.087 23 V CB -0.613 31.194 31.823 -0.028 0.000 0.674 23 V HN 0.576 nan 8.190 nan 0.000 0.470 24 Q N -0.827 118.959 119.800 -0.025 0.000 2.096 24 Q HA -0.075 4.266 4.340 0.000 0.000 0.197 24 Q C 2.403 178.378 176.000 -0.043 0.000 0.964 24 Q CA 1.367 57.150 55.803 -0.034 0.000 0.838 24 Q CB -0.293 28.423 28.738 -0.037 0.000 0.906 24 Q HN 0.651 nan 8.270 nan 0.000 0.444 25 A N 0.959 123.763 122.820 -0.027 0.000 1.917 25 A HA -0.265 4.056 4.320 0.000 0.000 0.219 25 A C 2.225 179.828 177.584 0.031 0.000 1.182 25 A CA 1.908 53.938 52.037 -0.012 0.000 0.633 25 A CB -1.097 17.923 19.000 0.034 0.000 0.819 25 A HN 0.507 nan 8.150 nan 0.000 0.448 26 A N -0.422 122.439 122.820 0.068 0.000 1.849 26 A HA -0.149 4.171 4.320 0.000 0.000 0.217 26 A C 2.373 180.006 177.584 0.083 0.000 1.202 26 A CA 2.288 54.403 52.037 0.129 0.000 0.629 26 A CB -1.246 17.797 19.000 0.070 0.000 0.834 26 A HN 0.544 nan 8.150 nan 0.000 0.447 27 S N -0.444 115.259 115.700 0.006 0.000 2.461 27 S HA -0.167 4.303 4.470 0.000 0.000 0.246 27 S C 1.663 176.204 174.600 -0.098 0.000 1.007 27 S CA 1.573 59.756 58.200 -0.027 0.000 0.976 27 S CB -0.253 62.927 63.200 -0.033 0.000 0.763 27 S HN 0.576 nan 8.310 nan 0.000 0.508 28 K N -0.254 120.011 120.400 -0.224 0.000 2.525 28 K HA 0.111 4.431 4.320 0.000 0.000 0.192 28 K C -0.825 175.372 176.600 -0.671 0.000 1.029 28 K CA 0.342 56.362 56.287 -0.446 0.000 1.029 28 K CB 0.150 32.300 32.500 -0.583 0.000 0.814 28 K HN 0.212 nan 8.250 nan 0.000 0.503 29 F N 0.008 119.957 119.950 -0.001 0.000 2.551 29 F HA 0.113 4.640 4.527 0.000 0.000 0.316 29 F C 0.756 176.557 175.800 0.001 0.000 1.089 29 F CA -1.645 56.356 58.000 0.001 0.000 0.915 29 F CB 1.591 40.593 39.000 0.003 0.000 1.186 29 F HN -0.053 nan 8.300 nan 0.000 0.456 30 D N -0.796 119.731 120.400 0.211 0.000 2.234 30 D HA -0.028 4.612 4.640 0.000 0.000 0.205 30 D C 0.645 177.002 176.300 0.094 0.000 0.962 30 D CA 0.536 54.604 54.000 0.113 0.000 0.855 30 D CB -0.454 40.395 40.800 0.082 0.000 0.951 30 D HN 0.202 nan 8.370 nan 0.000 0.500 31 S N 0.784 116.546 115.700 0.103 0.000 2.559 31 S HA -0.000 4.470 4.470 0.000 0.000 0.282 31 S C 0.038 174.672 174.600 0.055 0.000 1.336 31 S CA -0.153 58.079 58.200 0.054 0.000 1.037 31 S CB 0.336 63.545 63.200 0.016 0.000 0.853 31 S HN 0.178 nan 8.310 nan 0.000 0.523 32 D N 1.715 122.136 120.400 0.035 0.000 2.304 32 D HA 0.349 4.989 4.640 0.000 0.000 0.250 32 D C -0.138 176.182 176.300 0.033 0.000 1.107 32 D CA 0.279 54.299 54.000 0.033 0.000 0.885 32 D CB 0.635 41.450 40.800 0.024 0.000 1.192 32 D HN 0.293 nan 8.370 nan 0.000 0.436 33 I N 1.646 122.239 120.570 0.039 0.000 2.582 33 I HA 0.288 4.458 4.170 0.000 0.000 0.292 33 I C -0.457 175.680 176.117 0.034 0.000 1.066 33 I CA -0.902 60.420 61.300 0.038 0.000 1.053 33 I CB 1.951 39.983 38.000 0.053 0.000 1.241 33 I HN 0.103 nan 8.210 nan 0.000 0.421 34 N N 4.370 123.090 118.700 0.034 0.000 2.321 34 N HA 0.703 5.443 4.740 0.000 0.000 0.290 34 N C -1.579 173.956 175.510 0.042 0.000 1.212 34 N CA -0.652 52.419 53.050 0.035 0.000 0.767 34 N CB 2.371 40.878 38.487 0.034 0.000 1.494 34 N HN 0.384 nan 8.380 nan 0.000 0.479 35 L N 1.080 122.329 121.223 0.043 0.000 2.319 35 L HA 0.467 4.808 4.340 0.000 0.000 0.281 35 L C -0.783 176.139 176.870 0.086 0.000 1.005 35 L CA -0.540 54.334 54.840 0.056 0.000 0.828 35 L CB 1.159 43.231 42.059 0.023 0.000 1.227 35 L HN 0.658 nan 8.230 nan 0.000 0.415 36 E N 5.017 125.283 120.200 0.111 0.000 2.175 36 E HA 0.619 4.969 4.350 0.000 0.000 0.278 36 E C -1.659 175.070 176.600 0.215 0.000 0.969 36 E CA -0.364 56.110 56.400 0.123 0.000 0.796 36 E CB 1.329 31.076 29.700 0.079 0.000 1.104 36 E HN 0.405 nan 8.360 nan 0.000 0.395 37 F N 4.630 124.589 119.950 0.015 0.000 2.639 37 F HA 0.312 4.839 4.527 0.000 0.000 0.326 37 F C -0.976 174.832 175.800 0.012 0.000 1.150 37 F CA -0.771 57.238 58.000 0.015 0.000 1.057 37 F CB 1.282 40.289 39.000 0.011 0.000 1.300 37 F HN 0.655 nan 8.300 nan 0.000 0.486 38 N N 4.250 122.435 118.700 -0.860 0.000 2.705 38 N HA -0.160 4.580 4.740 0.000 0.000 0.255 38 N C 0.952 176.293 175.510 -0.282 0.000 1.008 38 N CA 1.935 54.572 53.050 -0.688 0.000 0.742 38 N CB -0.931 36.956 38.487 -0.998 0.000 0.906 38 N HN 1.852 nan 8.380 nan 0.000 0.541 39 G N -1.270 107.432 108.800 -0.163 0.000 2.200 39 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 39 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 39 G C 0.158 175.044 174.900 -0.023 0.000 0.993 39 G CA 1.146 46.203 45.100 -0.071 0.000 0.701 39 G HN 0.515 nan 8.290 nan 0.000 0.524 40 K N 0.018 120.423 120.400 0.008 0.000 2.208 40 K HA 0.743 5.063 4.320 0.000 0.000 0.247 40 K C -0.423 176.228 176.600 0.086 0.000 0.953 40 K CA -0.263 56.060 56.287 0.061 0.000 0.837 40 K CB 1.831 34.398 32.500 0.112 0.000 1.131 40 K HN 0.080 nan 8.250 nan 0.000 0.431 41 T N 0.815 115.410 114.554 0.068 0.000 2.971 41 T HA 0.464 4.814 4.350 0.000 0.000 0.304 41 T C -0.856 173.874 174.700 0.049 0.000 1.038 41 T CA -0.727 61.411 62.100 0.064 0.000 1.007 41 T CB 1.399 70.296 68.868 0.047 0.000 1.055 41 T HN 0.406 nan 8.240 nan 0.000 0.451 42 V N 0.855 120.797 119.914 0.046 0.000 3.130 42 V HA 0.757 4.877 4.120 0.000 0.000 0.310 42 V C -0.415 175.694 176.094 0.024 0.000 1.158 42 V CA -1.356 60.962 62.300 0.031 0.000 1.029 42 V CB 2.093 33.931 31.823 0.025 0.000 1.057 42 V HN 0.714 nan 8.190 nan 0.000 0.436 43 N N 2.174 120.885 118.700 0.019 0.000 2.427 43 N HA 0.060 4.800 4.740 0.000 0.000 0.269 43 N C 0.636 176.154 175.510 0.013 0.000 1.235 43 N CA -0.206 52.855 53.050 0.018 0.000 0.934 43 N CB 0.741 39.237 38.487 0.016 0.000 1.121 43 N HN 0.892 nan 8.380 nan 0.000 0.480 44 L N 2.568 123.802 121.223 0.017 0.000 2.450 44 L HA -0.008 4.333 4.340 0.000 0.000 0.224 44 L C 0.590 177.466 176.870 0.009 0.000 1.149 44 L CA 1.186 56.032 54.840 0.009 0.000 0.816 44 L CB -0.399 41.670 42.059 0.016 0.000 0.932 44 L HN 0.571 nan 8.230 nan 0.000 0.449 48 M N 2.793 122.390 119.600 -0.004 0.000 2.144 48 M HA -0.064 4.416 4.480 0.000 0.000 0.260 48 M C 2.003 178.303 176.300 0.000 0.000 1.067 48 M CA 2.839 58.140 55.300 0.001 0.000 1.095 48 M CB -0.277 32.325 32.600 0.003 0.000 1.365 48 M HN 0.543 nan 8.290 nan 0.000 0.406 49 G N -0.782 108.017 108.800 -0.002 0.000 2.556 49 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 49 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 49 G C 1.226 176.119 174.900 -0.012 0.000 1.258 49 G CA 0.991 46.090 45.100 -0.001 0.000 0.811 49 G HN 0.354 nan 8.290 nan 0.000 0.557 50 V N 1.026 120.923 119.914 -0.029 0.000 2.317 50 V HA -0.285 3.836 4.120 0.000 0.000 0.251 50 V C 2.869 178.909 176.094 -0.091 0.000 1.065 50 V CA 2.310 64.571 62.300 -0.065 0.000 1.049 50 V CB -0.467 31.308 31.823 -0.081 0.000 0.651 50 V HN 0.365 nan 8.190 nan 0.000 0.450 51 M N 0.377 119.942 119.600 -0.057 0.000 2.562 51 M HA -0.069 4.412 4.480 0.000 0.000 0.257 51 M C 2.187 178.489 176.300 0.002 0.000 1.099 51 M CA 1.371 56.649 55.300 -0.036 0.000 1.099 51 M CB -0.232 32.371 32.600 0.005 0.000 1.427 51 M HN 0.600 nan 8.290 nan 0.000 0.489 52 S N 0.077 115.778 115.700 0.001 0.000 2.489 52 S HA 0.002 4.472 4.470 0.000 0.000 0.228 52 S C 1.636 176.253 174.600 0.029 0.000 0.995 52 S CA 0.331 58.544 58.200 0.022 0.000 0.934 52 S CB -0.449 62.764 63.200 0.023 0.000 0.771 52 S HN 0.455 nan 8.310 nan 0.000 0.522 53 L N 1.216 122.437 121.223 -0.003 0.000 1.976 53 L HA 0.119 4.459 4.340 0.000 0.000 0.209 53 L C 2.164 179.035 176.870 0.002 0.000 1.071 53 L CA 1.351 56.189 54.840 -0.003 0.000 0.746 53 L CB -1.127 40.859 42.059 -0.122 0.000 0.890 53 L HN 0.630 nan 8.230 nan 0.000 0.432 54 G N -0.136 108.636 108.800 -0.046 0.000 2.140 54 G HA2 -0.225 3.735 3.960 0.000 0.000 0.211 54 G HA3 -0.225 3.735 3.960 0.000 0.000 0.211 54 G C 0.161 175.032 174.900 -0.049 0.000 1.013 54 G CA -0.376 44.762 45.100 0.064 0.000 0.705 54 G HN 0.231 nan 8.290 nan 0.000 0.508 55 I N 1.281 121.629 120.570 -0.371 0.000 2.872 55 I HA 0.032 4.202 4.170 0.000 0.000 0.287 55 I C 1.086 177.092 176.117 -0.186 0.000 1.197 55 I CA 0.402 61.356 61.300 -0.576 0.000 1.390 55 I CB 0.117 37.682 38.000 -0.725 0.000 1.400 55 I HN 0.298 nan 8.210 nan 0.000 0.544 56 Q N 6.157 125.933 119.800 -0.040 0.000 2.222 56 Q HA 0.157 4.497 4.340 0.000 0.000 0.211 56 Q C 1.198 177.221 176.000 0.037 0.000 1.013 56 Q CA -0.717 55.122 55.803 0.060 0.000 0.993 56 Q CB 0.471 29.264 28.738 0.092 0.000 1.151 56 Q HN 0.527 nan 8.270 nan 0.000 0.544 57 K N -0.560 119.871 120.400 0.052 0.000 2.147 57 K HA -0.083 4.237 4.320 0.000 0.000 0.205 57 K C 1.142 177.772 176.600 0.050 0.000 1.049 57 K CA 1.679 57.991 56.287 0.041 0.000 0.936 57 K CB -0.419 32.104 32.500 0.039 0.000 0.722 57 K HN 0.655 nan 8.250 nan 0.000 0.446 58 G N 0.326 109.166 108.800 0.067 0.000 3.088 58 G HA2 0.308 4.269 3.960 0.000 0.000 0.217 58 G HA3 0.308 4.269 3.960 0.000 0.000 0.217 58 G C 0.251 175.215 174.900 0.106 0.000 1.159 58 G CA 0.023 45.168 45.100 0.075 0.000 0.760 58 G HN 0.494 nan 8.290 nan 0.000 0.550 59 A N 0.711 123.617 122.820 0.143 0.000 2.448 59 A HA 0.532 4.852 4.320 0.000 0.000 0.239 59 A C 0.876 178.592 177.584 0.219 0.000 1.080 59 A CA 0.678 52.866 52.037 0.253 0.000 0.779 59 A CB 0.074 19.309 19.000 0.391 0.000 1.026 59 A HN 0.600 nan 8.150 nan 0.000 0.499 60 T N -0.902 113.809 114.554 0.262 0.000 2.824 60 T HA 0.638 4.988 4.350 0.000 0.000 0.280 60 T C -0.448 174.434 174.700 0.303 0.000 0.995 60 T CA -0.379 61.844 62.100 0.205 0.000 1.009 60 T CB 0.497 69.434 68.868 0.115 0.000 0.955 60 T HN 1.236 nan 8.240 nan 0.000 0.452 61 I N -0.772 119.958 120.570 0.266 0.000 2.865 61 I HA 0.757 4.928 4.170 0.000 0.000 0.302 61 I C -0.648 175.616 176.117 0.243 0.000 1.140 61 I CA -1.016 60.450 61.300 0.277 0.000 1.021 61 I CB 2.232 40.351 38.000 0.199 0.000 1.233 61 I HN 0.568 nan 8.210 nan 0.000 0.427 62 T N 4.987 119.658 114.554 0.195 0.000 2.812 62 T HA 0.667 5.017 4.350 0.000 0.000 0.282 62 T C -0.850 173.944 174.700 0.157 0.000 0.990 62 T CA -0.043 62.155 62.100 0.163 0.000 0.960 62 T CB 1.297 70.220 68.868 0.092 0.000 0.948 62 T HN 0.663 nan 8.240 nan 0.000 0.438 63 I N 4.089 124.776 120.570 0.196 0.000 2.390 63 I HA 0.522 4.692 4.170 0.000 0.000 0.283 63 I C -0.159 176.025 176.117 0.112 0.000 1.016 63 I CA -0.054 61.334 61.300 0.146 0.000 1.151 63 I CB 0.657 38.754 38.000 0.162 0.000 1.293 63 I HN 0.650 nan 8.210 nan 0.000 0.458 64 S N 5.618 121.358 115.700 0.067 0.000 2.568 64 S HA 0.991 5.461 4.470 0.000 0.000 0.302 64 S C -0.594 174.021 174.600 0.025 0.000 1.082 64 S CA -0.516 57.708 58.200 0.039 0.000 1.009 64 S CB 1.983 65.201 63.200 0.030 0.000 1.069 64 S HN 1.047 nan 8.310 nan 0.000 0.500 65 A N 1.715 124.538 122.820 0.005 0.000 2.465 65 A HA 0.701 5.021 4.320 0.000 0.000 0.292 65 A C -0.958 176.616 177.584 -0.017 0.000 1.041 65 A CA -0.834 51.201 52.037 -0.005 0.000 0.718 65 A CB 1.112 20.098 19.000 -0.023 0.000 1.266 65 A HN 0.977 nan 8.150 nan 0.000 0.403 66 E N 2.159 122.356 120.200 -0.005 0.000 2.246 66 E HA 0.759 5.109 4.350 0.000 0.000 0.266 66 E C -0.067 176.533 176.600 0.000 0.000 0.880 66 E CA -0.701 55.694 56.400 -0.008 0.000 0.762 66 E CB 2.176 31.874 29.700 -0.003 0.000 1.180 66 E HN 1.509 nan 8.360 nan 0.000 0.416 67 G N 1.033 109.830 108.800 -0.005 0.000 2.322 67 G HA2 0.159 4.119 3.960 0.000 0.000 0.295 67 G HA3 0.159 4.119 3.960 0.000 0.000 0.295 67 G C 0.448 175.348 174.900 0.000 0.000 1.369 67 G CA -0.205 44.898 45.100 0.006 0.000 0.821 67 G HN 0.616 nan 8.290 nan 0.000 0.536 68 S N 0.030 115.737 115.700 0.010 0.000 2.389 68 S HA -0.303 4.167 4.470 0.000 0.000 0.229 68 S C 1.971 176.568 174.600 -0.005 0.000 1.048 68 S CA 3.069 61.274 58.200 0.008 0.000 1.117 68 S CB -0.878 62.334 63.200 0.021 0.000 1.020 68 S HN 1.366 nan 8.310 nan 0.000 0.430 69 D N 1.546 121.950 120.400 0.007 0.000 2.228 69 D HA -0.240 4.400 4.640 0.000 0.000 0.203 69 D C 1.644 177.859 176.300 -0.140 0.000 0.988 69 D CA 1.700 55.681 54.000 -0.033 0.000 0.864 69 D CB -0.840 39.994 40.800 0.058 0.000 0.928 69 D HN 0.800 nan 8.370 nan 0.000 0.469 70 E N 0.411 120.549 120.200 -0.104 0.000 2.689 70 E HA -0.444 3.907 4.350 0.000 0.000 0.247 70 E C 1.787 178.292 176.600 -0.159 0.000 1.031 70 E CA 2.526 58.858 56.400 -0.114 0.000 1.400 70 E CB -0.951 28.713 29.700 -0.060 0.000 1.296 70 E HN 0.456 nan 8.360 nan 0.000 0.475 71 A N 0.715 123.456 122.820 -0.132 0.000 1.832 71 A HA -0.195 4.125 4.320 0.000 0.000 0.214 71 A C 1.834 179.304 177.584 -0.190 0.000 1.200 71 A CA 2.019 53.982 52.037 -0.123 0.000 0.610 71 A CB -0.818 18.137 19.000 -0.076 0.000 0.842 71 A HN 0.505 nan 8.150 nan 0.000 0.444 72 D N 0.324 120.595 120.400 -0.214 0.000 2.271 72 D HA -0.051 4.589 4.640 0.000 0.000 0.207 72 D C 1.837 177.770 176.300 -0.612 0.000 0.983 72 D CA 1.329 55.174 54.000 -0.258 0.000 0.878 72 D CB -0.125 40.591 40.800 -0.140 0.000 0.920 72 D HN 0.481 nan 8.370 nan 0.000 0.479 73 A N 0.005 122.296 122.820 -0.882 0.000 1.970 73 A HA -0.023 4.297 4.320 0.000 0.000 0.216 73 A C 1.886 179.229 177.584 -0.402 0.000 1.170 73 A CA 0.462 51.780 52.037 -1.199 0.000 0.645 73 A CB -0.214 18.280 19.000 -0.843 0.000 0.816 73 A HN 0.161 nan 8.150 nan 0.000 0.447 74 L N -0.692 120.393 121.223 -0.231 0.000 2.240 74 L HA 0.039 4.379 4.340 0.000 0.000 0.211 74 L C 2.739 179.601 176.870 -0.013 0.000 1.106 74 L CA 1.737 56.537 54.840 -0.068 0.000 0.793 74 L CB -1.243 40.793 42.059 -0.037 0.000 0.927 74 L HN 0.426 nan 8.230 nan 0.000 0.446 75 A N -0.477 122.315 122.820 -0.047 0.000 1.897 75 A HA -0.042 4.279 4.320 0.000 0.000 0.215 75 A C 2.499 180.109 177.584 0.043 0.000 1.181 75 A CA 1.419 53.460 52.037 0.008 0.000 0.620 75 A CB -0.532 18.466 19.000 -0.003 0.000 0.821 75 A HN 0.374 nan 8.150 nan 0.000 0.443 76 A N 0.361 123.209 122.820 0.048 0.000 1.834 76 A HA -0.135 4.185 4.320 0.000 0.000 0.216 76 A C 2.069 179.718 177.584 0.109 0.000 1.203 76 A CA 1.656 53.781 52.037 0.147 0.000 0.621 76 A CB -0.983 18.250 19.000 0.389 0.000 0.841 76 A HN 0.479 nan 8.150 nan 0.000 0.446 77 L N -0.796 120.487 121.223 0.099 0.000 2.263 77 L HA -0.239 4.101 4.340 0.000 0.000 0.216 77 L C 2.544 179.424 176.870 0.017 0.000 1.111 77 L CA 1.873 56.742 54.840 0.048 0.000 0.773 77 L CB -0.667 41.418 42.059 0.042 0.000 0.906 77 L HN 0.645 nan 8.230 nan 0.000 0.439 78 E N 0.192 120.446 120.200 0.090 0.000 2.046 78 E HA -0.207 4.144 4.350 0.000 0.000 0.190 78 E C 1.838 178.488 176.600 0.082 0.000 0.982 78 E CA 0.892 57.388 56.400 0.159 0.000 0.800 78 E CB 0.174 29.986 29.700 0.185 0.000 0.756 78 E HN 0.306 nan 8.360 nan 0.000 0.449 79 D N -0.196 120.242 120.400 0.063 0.000 2.095 79 D HA -0.176 4.465 4.640 0.000 0.000 0.192 79 D C 2.073 178.383 176.300 0.017 0.000 0.990 79 D CA 2.537 56.564 54.000 0.045 0.000 0.836 79 D CB -0.505 40.323 40.800 0.047 0.000 0.979 79 D HN 0.339 nan 8.370 nan 0.000 0.447 80 T N -1.229 113.331 114.554 0.009 0.000 2.869 80 T HA -0.177 4.173 4.350 0.000 0.000 0.270 80 T C 1.956 176.623 174.700 -0.056 0.000 1.082 80 T CA 0.989 63.079 62.100 -0.016 0.000 1.123 80 T CB -0.192 68.669 68.868 -0.011 0.000 0.856 80 T HN 0.037 nan 8.240 nan 0.000 0.499 81 M N 1.070 120.612 119.600 -0.097 0.000 2.319 81 M HA 0.101 4.581 4.480 0.000 0.000 0.265 81 M C 2.579 178.821 176.300 -0.097 0.000 1.068 81 M CA 0.967 56.155 55.300 -0.187 0.000 1.118 81 M CB -0.999 31.343 32.600 -0.431 0.000 1.395 81 M HN 0.502 nan 8.290 nan 0.000 0.435 82 S N 0.061 115.742 115.700 -0.030 0.000 2.371 82 S HA -0.036 4.434 4.470 0.000 0.000 0.219 82 S C 1.851 176.449 174.600 -0.004 0.000 1.040 82 S CA 0.746 58.949 58.200 0.005 0.000 0.958 82 S CB 0.229 63.449 63.200 0.033 0.000 0.860 82 S HN 0.317 nan 8.310 nan 0.000 0.487 83 K N 1.046 121.443 120.400 -0.005 0.000 2.001 83 K HA -0.070 4.250 4.320 0.000 0.000 0.214 83 K C 1.942 178.534 176.600 -0.014 0.000 1.050 83 K CA 1.748 58.032 56.287 -0.005 0.000 0.934 83 K CB -0.176 32.321 32.500 -0.004 0.000 0.718 83 K HN 0.227 nan 8.250 nan 0.000 0.443 84 E N -0.336 119.848 120.200 -0.027 0.000 2.463 84 E HA -0.062 4.288 4.350 0.000 0.000 0.201 84 E C 0.977 177.559 176.600 -0.031 0.000 1.045 84 E CA 0.921 57.302 56.400 -0.032 0.000 0.872 84 E CB -0.312 29.359 29.700 -0.049 0.000 0.797 84 E HN 0.549 nan 8.360 nan 0.000 0.538 85 G N 1.187 109.972 108.800 -0.026 0.000 2.225 85 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 85 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 85 G C 0.922 175.805 174.900 -0.027 0.000 1.024 85 G CA 0.741 45.831 45.100 -0.016 0.000 0.784 85 G HN 0.368 nan 8.290 nan 0.000 0.507 86 L N -0.739 120.449 121.223 -0.059 0.000 2.109 86 L HA 0.383 4.723 4.340 0.000 0.000 0.207 86 L C 1.744 178.573 176.870 -0.068 0.000 1.086 86 L CA 1.409 56.199 54.840 -0.083 0.000 0.760 86 L CB -0.306 41.666 42.059 -0.144 0.000 0.910 86 L HN 0.788 nan 8.230 nan 0.000 0.437 87 G N -0.764 108.002 108.800 -0.057 0.000 2.313 87 G HA2 0.445 4.405 3.960 0.000 0.000 0.296 87 G HA3 0.445 4.405 3.960 0.000 0.000 0.296 87 G C -1.896 173.117 174.900 0.189 0.000 1.356 87 G CA -0.370 44.755 45.100 0.043 0.000 0.833 87 G HN 0.168 nan 8.290 nan 0.000 0.552 88 E N 0.000 120.399 120.200 0.332 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.642 56.400 0.403 0.000 0.976 88 E CB 0.000 29.822 29.700 0.202 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440