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 1cm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLDTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 F N 7.571 127.510 119.950 -0.018 0.000 2.569 2 F HA 0.496 nan 4.527 nan 0.000 0.312 2 F C -2.644 173.144 175.800 -0.020 0.000 1.109 2 F CA -0.366 57.621 58.000 -0.021 0.000 0.919 2 F CB 4.253 43.233 39.000 -0.033 0.000 1.211 2 F HN 0.671 9.082 8.300 0.184 0.000 0.446 3 Q N 5.742 125.242 119.800 -0.500 0.000 2.379 3 Q HA 0.701 nan 4.340 nan 0.000 0.278 3 Q C -1.777 173.980 176.000 -0.404 0.000 1.068 3 Q CA -1.439 54.191 55.803 -0.287 0.000 0.816 3 Q CB 3.979 32.615 28.738 -0.171 0.000 1.387 3 Q HN 0.268 7.995 8.270 -0.905 0.000 0.413 4 Q N -0.815 118.878 119.800 -0.179 0.000 2.435 4 Q HA 0.350 nan 4.340 nan 0.000 0.282 4 Q C -2.280 173.694 176.000 -0.045 0.000 1.020 4 Q CA -1.002 54.729 55.803 -0.120 0.000 0.820 4 Q CB 4.693 33.408 28.738 -0.039 0.000 1.436 4 Q HN 0.422 8.641 8.270 -0.085 0.000 0.395 5 E N 1.946 122.122 120.200 -0.039 0.000 2.222 5 E HA 0.748 nan 4.350 nan 0.000 0.272 5 E C -1.880 174.717 176.600 -0.006 0.000 0.982 5 E CA -1.346 55.041 56.400 -0.021 0.000 0.842 5 E CB 2.453 32.136 29.700 -0.029 0.000 1.144 5 E HN -0.135 8.195 8.360 -0.050 0.000 0.397 6 V N 3.872 123.783 119.914 -0.004 0.000 3.000 6 V HA 0.291 nan 4.120 nan 0.000 0.300 6 V C -2.506 173.579 176.094 -0.014 0.000 1.251 6 V CA -0.588 61.711 62.300 -0.002 0.000 0.972 6 V CB 4.218 36.048 31.823 0.012 0.000 1.065 6 V HN 0.402 8.586 8.190 -0.009 0.000 0.431 7 T N 9.283 123.829 114.554 -0.014 0.000 2.767 7 T HA 0.570 nan 4.350 nan 0.000 0.284 7 T C -0.464 174.221 174.700 -0.024 0.000 0.973 7 T CA -0.552 61.536 62.100 -0.020 0.000 0.996 7 T CB 0.356 69.215 68.868 -0.015 0.000 0.927 7 T HN -0.001 8.233 8.240 -0.009 0.000 0.456 8 I N 7.399 127.948 120.570 -0.035 0.000 2.436 8 I HA -0.047 nan 4.170 nan 0.000 0.289 8 I C 0.493 176.592 176.117 -0.029 0.000 1.083 8 I CA 0.548 61.824 61.300 -0.041 0.000 1.372 8 I CB 0.185 38.150 38.000 -0.059 0.000 1.408 8 I HN 0.783 8.971 8.210 -0.037 0.000 0.516 9 T N 3.352 117.892 114.554 -0.023 0.000 3.054 9 T HA 0.123 nan 4.350 nan 0.000 0.255 9 T C -0.183 174.508 174.700 -0.015 0.000 1.035 9 T CA -0.343 61.747 62.100 -0.016 0.000 0.941 9 T CB 0.129 68.990 68.868 -0.011 0.000 1.026 9 T HN 0.422 8.649 8.240 -0.023 0.000 0.533 10 A N 2.689 125.499 122.820 -0.018 0.000 2.462 10 A HA 0.262 nan 4.320 nan 0.000 0.243 10 A C -0.838 176.737 177.584 -0.014 0.000 1.076 10 A CA -1.845 50.184 52.037 -0.015 0.000 0.773 10 A CB 0.086 19.076 19.000 -0.017 0.000 1.010 10 A HN -0.194 7.942 8.150 -0.023 0.000 0.493 11 P HA -0.211 nan 4.420 nan 0.000 0.215 11 P C 0.315 177.609 177.300 -0.010 0.000 1.153 11 P CA 2.505 65.600 63.100 -0.009 0.000 0.853 11 P CB 0.310 32.006 31.700 -0.006 0.000 0.788 12 N N -3.825 114.869 118.700 -0.010 0.000 2.276 12 N HA -0.069 nan 4.740 nan 0.000 0.212 12 N C 0.406 175.906 175.510 -0.017 0.000 1.127 12 N CA -0.691 52.353 53.050 -0.010 0.000 0.834 12 N CB 0.619 39.102 38.487 -0.006 0.000 1.014 12 N HN -0.051 8.324 8.380 -0.009 0.000 0.491 13 G N 0.200 108.986 108.800 -0.023 0.000 2.582 13 G HA2 -0.426 nan 3.960 nan 0.000 0.288 13 G HA3 -0.426 nan 3.960 nan 0.000 0.288 13 G C -1.154 173.720 174.900 -0.043 0.000 1.247 13 G CA 0.462 45.540 45.100 -0.036 0.000 0.972 13 G HN -0.329 7.747 8.290 -0.020 0.202 0.557 14 L N 4.023 125.209 121.223 -0.061 0.000 2.475 14 L HA 0.219 nan 4.340 nan 0.000 0.253 14 L C -1.093 175.754 176.870 -0.039 0.000 1.137 14 L CA -1.085 53.712 54.840 -0.072 0.000 1.058 14 L CB -0.567 41.404 42.059 -0.146 0.000 1.382 14 L HN -0.029 8.163 8.230 -0.064 0.000 0.416 15 D N 3.162 123.552 120.400 -0.018 0.000 2.478 15 D HA 0.062 nan 4.640 nan 0.000 0.274 15 D C 0.596 176.902 176.300 0.010 0.000 1.234 15 D CA -1.069 52.930 54.000 -0.002 0.000 1.069 15 D CB 0.415 41.216 40.800 0.001 0.000 1.113 15 D HN -0.690 7.670 8.370 -0.017 0.000 0.571 16 T N 1.104 115.669 114.554 0.018 0.000 2.527 16 T HA -0.374 nan 4.350 nan 0.000 0.258 16 T C 2.045 176.762 174.700 0.029 0.000 1.175 16 T CA 4.785 66.901 62.100 0.026 0.000 1.168 16 T CB -0.366 68.517 68.868 0.026 0.000 0.860 16 T HN 0.079 8.328 8.240 0.016 0.000 0.429 17 R N 0.825 121.340 120.500 0.025 0.000 2.073 17 R HA -0.062 nan 4.340 nan 0.000 0.234 17 R C -0.381 175.942 176.300 0.039 0.000 1.134 17 R CA 4.605 60.722 56.100 0.029 0.000 0.952 17 R CB -1.553 28.761 30.300 0.023 0.000 0.850 17 R HN 0.270 8.553 8.270 0.021 0.000 0.433 18 P HA -0.178 nan 4.420 nan 0.000 0.216 18 P C 1.010 178.361 177.300 0.086 0.000 1.153 18 P CA 2.776 65.906 63.100 0.051 0.000 0.848 18 P CB -0.535 31.178 31.700 0.021 0.000 0.787 19 A N -2.953 119.902 122.820 0.059 0.000 1.908 19 A HA -0.300 nan 4.320 nan 0.000 0.218 19 A C 1.847 179.510 177.584 0.132 0.000 1.181 19 A CA 3.180 55.267 52.037 0.084 0.000 0.627 19 A CB -0.963 18.063 19.000 0.043 0.000 0.818 19 A HN 0.401 8.572 8.150 0.035 0.000 0.445 20 A N -2.367 120.502 122.820 0.082 0.000 1.902 20 A HA -0.355 nan 4.320 nan 0.000 0.217 20 A C 2.497 180.126 177.584 0.075 0.000 1.181 20 A CA 3.011 55.085 52.037 0.061 0.000 0.623 20 A CB -0.807 18.214 19.000 0.035 0.000 0.818 20 A HN -0.305 7.882 8.150 0.063 0.000 0.443 21 Q N -1.168 118.686 119.800 0.091 0.000 2.123 21 Q HA -0.312 nan 4.340 nan 0.000 0.199 21 Q C 2.334 178.410 176.000 0.126 0.000 0.966 21 Q CA 2.701 58.557 55.803 0.088 0.000 0.845 21 Q CB 0.055 28.841 28.738 0.079 0.000 0.907 21 Q HN -0.474 7.849 8.270 0.089 0.000 0.439 22 F N 1.354 121.323 119.950 0.032 0.000 2.075 22 F HA -0.420 nan 4.527 nan 0.000 0.297 22 F C 1.429 177.267 175.800 0.063 0.000 1.113 22 F CA 4.079 62.109 58.000 0.050 0.000 1.218 22 F CB 0.311 39.332 39.000 0.035 0.000 0.984 22 F HN 0.112 8.586 8.300 0.291 0.000 0.472 23 V N -1.018 118.987 119.914 0.152 0.000 2.343 23 V HA -0.583 nan 4.120 nan 0.000 0.247 23 V C 2.053 178.120 176.094 -0.045 0.000 1.051 23 V CA 4.598 66.918 62.300 0.033 0.000 1.036 23 V CB -1.156 30.707 31.823 0.068 0.000 0.654 23 V HN 0.209 8.567 8.190 0.279 0.000 0.451 24 K N -1.144 119.246 120.400 -0.017 0.000 2.057 24 K HA -0.370 nan 4.320 nan 0.000 0.207 24 K C 2.492 179.062 176.600 -0.049 0.000 1.049 24 K CA 3.355 59.623 56.287 -0.031 0.000 0.931 24 K CB -0.322 32.172 32.500 -0.009 0.000 0.714 24 K HN -0.279 7.905 8.250 0.022 0.078 0.440 25 E N -1.887 118.294 120.200 -0.031 0.000 2.072 25 E HA -0.201 nan 4.350 nan 0.000 0.191 25 E C 2.683 179.284 176.600 0.001 0.000 0.985 25 E CA 1.962 58.383 56.400 0.034 0.000 0.801 25 E CB -0.722 29.137 29.700 0.264 0.000 0.750 25 E HN -0.257 8.013 8.360 -0.025 0.074 0.452 26 A N 0.134 122.889 122.820 -0.109 0.000 1.940 26 A HA -0.250 nan 4.320 nan 0.000 0.219 26 A C 2.189 179.782 177.584 0.015 0.000 1.176 26 A CA 2.921 54.924 52.037 -0.057 0.000 0.631 26 A CB -0.715 18.125 19.000 -0.267 0.000 0.814 26 A HN 0.335 8.339 8.150 -0.243 0.000 0.446 27 K N -3.249 117.118 120.400 -0.054 0.000 2.442 27 K HA -0.210 nan 4.320 nan 0.000 0.198 27 K C 1.683 178.211 176.600 -0.121 0.000 1.042 27 K CA 1.740 57.990 56.287 -0.062 0.000 0.958 27 K CB -0.198 32.263 32.500 -0.065 0.000 0.766 27 K HN -0.365 7.825 8.250 -0.075 0.015 0.474 28 G N -2.303 106.359 108.800 -0.229 0.000 2.744 28 G HA2 -0.052 nan 3.960 nan 0.000 0.211 28 G HA3 -0.052 nan 3.960 nan 0.000 0.211 28 G C -0.284 174.233 174.900 -0.640 0.000 1.143 28 G CA -0.036 44.797 45.100 -0.444 0.000 0.788 28 G HN -0.464 7.522 8.290 -0.192 0.190 0.534 29 F N -0.943 118.922 119.950 -0.140 0.000 2.492 29 F HA 0.188 nan 4.527 nan 0.000 0.327 29 F C 0.334 176.084 175.800 -0.083 0.000 1.079 29 F CA -1.217 56.709 58.000 -0.124 0.000 0.967 29 F CB 2.549 41.468 39.000 -0.136 0.000 1.169 29 F HN -0.785 7.409 8.300 -0.077 0.060 0.472 30 T N -0.408 114.208 114.554 0.104 0.000 2.985 30 T HA -0.072 nan 4.350 nan 0.000 0.266 30 T C 1.175 175.907 174.700 0.054 0.000 1.076 30 T CA 0.799 62.928 62.100 0.048 0.000 1.135 30 T CB 0.304 69.185 68.868 0.023 0.000 0.890 30 T HN 0.347 9.052 8.240 0.127 -0.388 0.480 31 S N 3.085 118.828 115.700 0.072 0.000 2.566 31 S HA -0.235 nan 4.470 nan 0.000 0.280 31 S C -0.714 173.909 174.600 0.039 0.000 1.343 31 S CA 1.446 59.671 58.200 0.043 0.000 1.036 31 S CB 0.543 63.756 63.200 0.021 0.000 0.866 31 S HN -0.359 8.295 8.310 0.109 -0.278 0.526 32 E N 2.966 123.184 120.200 0.030 0.000 2.180 32 E HA 0.130 nan 4.350 nan 0.000 0.283 32 E C -1.658 174.962 176.600 0.032 0.000 1.061 32 E CA -0.601 55.817 56.400 0.030 0.000 0.861 32 E CB 0.693 30.410 29.700 0.027 0.000 1.056 32 E HN -0.156 8.221 8.360 0.027 0.000 0.407 33 I N 6.193 126.785 120.570 0.037 0.000 2.404 33 I HA 0.513 nan 4.170 nan 0.000 0.293 33 I C -1.285 174.868 176.117 0.059 0.000 0.992 33 I CA -1.445 59.880 61.300 0.042 0.000 1.149 33 I CB 2.501 40.520 38.000 0.031 0.000 1.315 33 I HN 0.106 8.339 8.210 0.038 0.000 0.446 34 T N 8.482 123.074 114.554 0.064 0.000 2.861 34 T HA 0.644 nan 4.350 nan 0.000 0.287 34 T C -1.678 173.071 174.700 0.083 0.000 1.003 34 T CA -0.714 61.426 62.100 0.067 0.000 0.977 34 T CB 2.129 71.025 68.868 0.046 0.000 0.996 34 T HN 0.738 9.013 8.240 0.058 0.000 0.448 35 V N 6.070 126.039 119.914 0.090 0.000 2.459 35 V HA 0.725 nan 4.120 nan 0.000 0.295 35 V C -1.365 174.754 176.094 0.042 0.000 1.029 35 V CA -1.267 61.082 62.300 0.081 0.000 0.874 35 V CB 2.023 33.904 31.823 0.097 0.000 0.985 35 V HN 1.024 9.267 8.190 0.088 0.000 0.438 36 T N 10.168 124.736 114.554 0.023 0.000 2.848 36 T HA 0.629 nan 4.350 nan 0.000 0.285 36 T C -2.175 172.524 174.700 -0.002 0.000 0.995 36 T CA -0.996 61.111 62.100 0.011 0.000 0.970 36 T CB 1.987 70.860 68.868 0.008 0.000 0.976 36 T HN 0.836 9.090 8.240 0.023 0.000 0.441 37 S N 3.692 119.389 115.700 -0.004 0.000 2.647 37 S HA 0.427 nan 4.470 nan 0.000 0.300 37 S C -0.572 174.023 174.600 -0.008 0.000 1.129 37 S CA -1.562 56.631 58.200 -0.012 0.000 1.029 37 S CB 1.688 64.877 63.200 -0.019 0.000 1.007 37 S HN 0.733 8.939 8.310 0.001 0.104 0.484 38 N N 8.956 127.651 118.700 -0.009 0.000 2.727 38 N HA -0.339 nan 4.740 nan 0.000 0.249 38 N C -0.351 175.157 175.510 -0.004 0.000 1.048 38 N CA 1.219 54.264 53.050 -0.007 0.000 0.714 38 N CB -0.533 37.950 38.487 -0.007 0.000 0.959 38 N HN 1.212 9.585 8.380 -0.011 0.000 0.544 39 G N -5.115 103.682 108.800 -0.003 0.000 2.267 39 G HA2 -0.543 nan 3.960 nan 0.000 0.257 39 G HA3 -0.543 nan 3.960 nan 0.000 0.257 39 G C -0.603 174.299 174.900 0.003 0.000 0.998 39 G CA 0.162 45.261 45.100 -0.001 0.000 0.620 39 G HN 0.295 8.571 8.290 -0.005 0.012 0.529 40 K N 3.562 123.965 120.400 0.004 0.000 2.276 40 K HA 0.190 nan 4.320 nan 0.000 0.285 40 K C -1.215 175.393 176.600 0.013 0.000 1.062 40 K CA -0.356 55.936 56.287 0.008 0.000 0.918 40 K CB 0.829 33.334 32.500 0.008 0.000 1.055 40 K HN -0.165 7.889 8.250 0.001 0.196 0.477 41 S N 3.269 118.979 115.700 0.018 0.000 2.593 41 S HA 0.726 nan 4.470 nan 0.000 0.297 41 S C -1.336 173.284 174.600 0.034 0.000 1.112 41 S CA -0.674 57.541 58.200 0.025 0.000 1.043 41 S CB 1.806 65.020 63.200 0.024 0.000 1.054 41 S HN 0.196 8.516 8.310 0.017 0.000 0.516 42 A N 3.100 125.947 122.820 0.044 0.000 2.594 42 A HA 0.325 nan 4.320 nan 0.000 0.295 42 A C -2.481 175.145 177.584 0.069 0.000 1.071 42 A CA -0.822 51.248 52.037 0.056 0.000 0.685 42 A CB 2.261 21.297 19.000 0.059 0.000 1.285 42 A HN 0.596 8.774 8.150 0.046 0.000 0.405 43 S N -0.036 115.705 115.700 0.068 0.000 2.549 43 S HA 0.011 nan 4.470 nan 0.000 0.283 43 S C 1.124 175.784 174.600 0.100 0.000 1.320 43 S CA -0.699 57.543 58.200 0.071 0.000 1.058 43 S CB 0.436 63.669 63.200 0.055 0.000 0.882 43 S HN 0.221 8.569 8.310 0.063 0.000 0.498 44 A N 7.487 130.379 122.820 0.119 0.000 2.119 44 A HA -0.019 nan 4.320 nan 0.000 0.217 44 A C 0.443 178.094 177.584 0.113 0.000 1.153 44 A CA 2.070 54.223 52.037 0.193 0.000 0.692 44 A CB -0.112 18.990 19.000 0.169 0.000 0.799 44 A HN 0.573 8.676 8.150 0.097 0.105 0.458 45 K N -4.102 116.331 120.400 0.055 0.000 2.387 45 K HA 0.054 nan 4.320 nan 0.000 0.198 45 K C -0.819 175.779 176.600 -0.003 0.000 1.022 45 K CA -0.352 55.943 56.287 0.014 0.000 1.128 45 K CB 0.150 32.652 32.500 0.003 0.000 0.853 45 K HN -0.702 7.525 8.250 0.057 0.057 0.523 46 S N 0.682 116.392 115.700 0.017 0.000 2.733 46 S HA 0.151 nan 4.470 nan 0.000 0.307 46 S C -0.473 174.113 174.600 -0.024 0.000 1.127 46 S CA -1.973 56.211 58.200 -0.026 0.000 1.097 46 S CB 1.089 64.305 63.200 0.026 0.000 1.003 46 S HN -0.764 7.502 8.310 0.056 0.078 0.477 47 L N 8.093 129.235 121.223 -0.135 0.000 2.046 47 L HA -0.205 nan 4.340 nan 0.000 0.208 47 L C 0.945 177.834 176.870 0.031 0.000 1.077 47 L CA 3.168 57.956 54.840 -0.087 0.000 0.747 47 L CB -0.361 41.588 42.059 -0.182 0.000 0.896 47 L HN 0.742 8.832 8.230 -0.233 0.000 0.432 48 F N -3.335 116.638 119.950 0.038 0.000 2.126 48 F HA -0.403 nan 4.527 nan 0.000 0.299 48 F C 1.773 177.589 175.800 0.027 0.000 1.096 48 F CA 2.238 60.255 58.000 0.028 0.000 1.255 48 F CB -1.072 37.942 39.000 0.024 0.000 0.997 48 F HN -0.209 7.858 8.300 -0.390 0.000 0.479 49 K N -1.990 118.538 120.400 0.214 0.000 2.103 49 K HA -0.206 nan 4.320 nan 0.000 0.204 49 K C 2.291 178.948 176.600 0.096 0.000 1.052 49 K CA 2.702 59.067 56.287 0.130 0.000 0.945 49 K CB 0.213 32.774 32.500 0.103 0.000 0.722 49 K HN -0.804 7.562 8.250 0.194 0.000 0.443 50 L N -0.668 120.610 121.223 0.091 0.000 2.131 50 L HA -0.378 nan 4.340 nan 0.000 0.210 50 L C 2.608 179.509 176.870 0.052 0.000 1.092 50 L CA 2.976 57.854 54.840 0.063 0.000 0.759 50 L CB -0.350 41.749 42.059 0.067 0.000 0.903 50 L HN -0.134 8.154 8.230 0.096 0.000 0.435 51 Q N -2.106 117.742 119.800 0.080 0.000 2.437 51 Q HA -0.241 nan 4.340 nan 0.000 0.210 51 Q C 1.375 177.404 176.000 0.049 0.000 0.972 51 Q CA 2.493 58.337 55.803 0.069 0.000 0.903 51 Q CB -0.165 28.636 28.738 0.105 0.000 0.967 51 Q HN -0.091 8.135 8.270 0.112 0.112 0.486 52 T N -5.271 109.313 114.554 0.050 0.000 3.081 52 T HA -0.006 nan 4.350 nan 0.000 0.255 52 T C 0.355 175.068 174.700 0.021 0.000 1.113 52 T CA 0.247 62.367 62.100 0.034 0.000 1.082 52 T CB 0.362 69.252 68.868 0.038 0.000 0.939 52 T HN -0.337 7.755 8.240 0.064 0.187 0.506 53 L N 2.081 123.314 121.223 0.018 0.000 2.399 53 L HA 0.160 nan 4.340 nan 0.000 0.266 53 L C 0.630 177.497 176.870 -0.006 0.000 1.114 53 L CA -0.643 54.200 54.840 0.004 0.000 0.804 53 L CB 1.224 43.282 42.059 -0.002 0.000 1.146 53 L HN -0.576 7.497 8.230 0.024 0.171 0.451 54 G N 0.914 109.708 108.800 -0.011 0.000 2.530 54 G HA2 0.075 nan 3.960 nan 0.000 0.313 54 G HA3 0.075 nan 3.960 nan 0.000 0.313 54 G C -0.817 174.067 174.900 -0.028 0.000 0.971 54 G CA 0.058 45.149 45.100 -0.015 0.000 1.237 54 G HN 0.198 8.483 8.290 -0.009 0.000 0.446 55 L N 5.146 126.348 121.223 -0.035 0.000 2.959 55 L HA 0.344 nan 4.340 nan 0.000 0.236 55 L C -0.525 176.315 176.870 -0.049 0.000 1.296 55 L CA -1.520 53.286 54.840 -0.057 0.000 1.047 55 L CB -0.740 41.267 42.059 -0.086 0.000 1.395 55 L HN -0.237 7.976 8.230 -0.028 0.000 0.492 56 T N -3.473 111.060 114.554 -0.035 0.000 2.884 56 T HA 0.276 nan 4.350 nan 0.000 0.277 56 T C -0.982 173.700 174.700 -0.030 0.000 0.976 56 T CA -2.626 59.457 62.100 -0.028 0.000 0.956 56 T CB 1.546 70.403 68.868 -0.019 0.000 1.113 56 T HN -0.602 7.559 8.240 -0.032 0.060 0.554 57 Q N 2.199 121.985 119.800 -0.024 0.000 2.315 57 Q HA -0.496 nan 4.340 nan 0.000 0.289 57 Q C 1.239 177.227 176.000 -0.020 0.000 1.044 57 Q CA 1.534 57.324 55.803 -0.022 0.000 0.920 57 Q CB 0.129 28.857 28.738 -0.016 0.000 1.214 57 Q HN 0.436 8.694 8.270 -0.020 0.000 0.392 58 G N 5.846 114.633 108.800 -0.021 0.000 2.195 58 G HA2 -0.458 nan 3.960 nan 0.000 0.246 58 G HA3 -0.458 nan 3.960 nan 0.000 0.246 58 G C -0.661 174.226 174.900 -0.021 0.000 0.984 58 G CA -0.183 44.906 45.100 -0.018 0.000 0.633 58 G HN 0.684 8.961 8.290 -0.023 0.000 0.525 59 T N 4.877 119.415 114.554 -0.027 0.000 2.834 59 T HA 0.016 nan 4.350 nan 0.000 0.298 59 T C -0.710 173.971 174.700 -0.031 0.000 0.966 59 T CA 1.603 63.685 62.100 -0.030 0.000 1.141 59 T CB 0.767 69.613 68.868 -0.037 0.000 0.905 59 T HN -0.486 7.661 8.240 -0.029 0.075 0.535 60 V N 7.004 126.902 119.914 -0.026 0.000 2.364 60 V HA 0.620 nan 4.120 nan 0.000 0.272 60 V C -1.066 175.013 176.094 -0.026 0.000 1.036 60 V CA -0.571 61.715 62.300 -0.024 0.000 0.880 60 V CB -0.004 31.807 31.823 -0.019 0.000 0.991 60 V HN 0.310 8.487 8.190 -0.023 0.000 0.460 61 V N 4.369 124.266 119.914 -0.028 0.000 2.715 61 V HA 0.831 nan 4.120 nan 0.000 0.310 61 V C -1.166 174.921 176.094 -0.012 0.000 1.054 61 V CA -2.982 59.302 62.300 -0.025 0.000 0.928 61 V CB 2.667 34.464 31.823 -0.043 0.000 1.007 61 V HN 0.676 8.849 8.190 -0.029 0.000 0.437 62 T N 6.407 120.958 114.554 -0.006 0.000 2.771 62 T HA 0.715 nan 4.350 nan 0.000 0.281 62 T C -1.137 173.575 174.700 0.019 0.000 0.982 62 T CA -0.441 61.657 62.100 -0.004 0.000 0.978 62 T CB 0.775 69.635 68.868 -0.014 0.000 0.930 62 T HN 0.196 8.433 8.240 -0.005 0.000 0.447 63 I N 7.592 128.181 120.570 0.032 0.000 2.330 63 I HA 0.504 nan 4.170 nan 0.000 0.289 63 I C -1.543 174.601 176.117 0.045 0.000 1.001 63 I CA -1.013 60.328 61.300 0.068 0.000 1.193 63 I CB 1.017 39.086 38.000 0.115 0.000 1.345 63 I HN 0.716 8.937 8.210 0.018 0.000 0.461 64 S N 7.495 123.223 115.700 0.046 0.000 2.503 64 S HA 0.865 nan 4.470 nan 0.000 0.301 64 S C -2.293 172.338 174.600 0.053 0.000 1.087 64 S CA -1.431 56.792 58.200 0.037 0.000 1.042 64 S CB 2.553 65.764 63.200 0.019 0.000 1.043 64 S HN 0.607 8.950 8.310 0.055 0.000 0.489 65 A N 2.059 124.921 122.820 0.070 0.000 2.486 65 A HA 0.720 nan 4.320 nan 0.000 0.300 65 A C -3.008 174.613 177.584 0.061 0.000 1.048 65 A CA -0.914 51.155 52.037 0.053 0.000 0.696 65 A CB 3.705 22.720 19.000 0.025 0.000 1.278 65 A HN 0.968 9.173 8.150 0.093 0.000 0.405 66 E N 2.501 122.725 120.200 0.040 0.000 2.255 66 E HA 0.716 nan 4.350 nan 0.000 0.256 66 E C -1.379 175.237 176.600 0.027 0.000 0.887 66 E CA -1.874 54.548 56.400 0.037 0.000 0.782 66 E CB 2.301 32.020 29.700 0.032 0.000 1.214 66 E HN 0.177 8.557 8.360 0.033 0.000 0.417 67 G N 5.726 114.539 108.800 0.022 0.000 2.333 67 G HA2 0.064 nan 3.960 nan 0.000 0.288 67 G HA3 0.064 nan 3.960 nan 0.000 0.288 67 G C -0.850 174.055 174.900 0.008 0.000 1.286 67 G CA 0.783 45.892 45.100 0.016 0.000 0.865 67 G HN 0.357 9.014 8.290 0.025 -0.352 0.506 68 E N 1.209 121.414 120.200 0.009 0.000 2.110 68 E HA -0.217 nan 4.350 nan 0.000 0.193 68 E C -0.116 176.483 176.600 -0.003 0.000 0.988 68 E CA 2.652 59.054 56.400 0.004 0.000 0.804 68 E CB -0.017 29.688 29.700 0.007 0.000 0.745 68 E HN 0.558 8.927 8.360 0.014 0.000 0.458 69 D N -3.569 116.836 120.400 0.008 0.000 2.788 69 D HA 0.253 nan 4.640 nan 0.000 0.289 69 D C 0.190 176.443 176.300 -0.078 0.000 1.340 69 D CA -1.680 52.319 54.000 -0.002 0.000 0.831 69 D CB -0.857 40.008 40.800 0.108 0.000 1.103 69 D HN -0.629 7.754 8.370 0.022 0.000 0.476 70 E N 0.432 120.585 120.200 -0.078 0.000 2.085 70 E HA -0.579 nan 4.350 nan 0.000 0.194 70 E C 1.294 177.772 176.600 -0.204 0.000 0.994 70 E CA 3.338 59.685 56.400 -0.088 0.000 0.801 70 E CB -0.999 28.703 29.700 0.004 0.000 0.743 70 E HN -0.734 7.532 8.360 -0.047 0.066 0.453 71 Q N -0.081 119.487 119.800 -0.387 0.000 2.016 71 Q HA -0.352 nan 4.340 nan 0.000 0.200 71 Q C 1.753 177.427 176.000 -0.544 0.000 0.978 71 Q CA 3.498 58.778 55.803 -0.872 0.000 0.833 71 Q CB -0.701 27.460 28.738 -0.960 0.000 0.895 71 Q HN 0.359 8.454 8.270 -0.292 0.000 0.427 72 K N -0.055 120.135 120.400 -0.350 0.000 2.103 72 K HA -0.318 nan 4.320 nan 0.000 0.207 72 K C 1.980 178.295 176.600 -0.475 0.000 1.048 72 K CA 2.853 58.990 56.287 -0.250 0.000 0.930 72 K CB -0.415 32.036 32.500 -0.081 0.000 0.716 72 K HN -0.247 7.826 8.250 -0.294 0.000 0.444 73 A N -1.177 121.188 122.820 -0.758 0.000 1.877 73 A HA -0.223 nan 4.320 nan 0.000 0.216 73 A C 2.211 179.424 177.584 -0.617 0.000 1.186 73 A CA 3.234 54.442 52.037 -1.380 0.000 0.620 73 A CB -0.712 17.740 19.000 -0.914 0.000 0.822 73 A HN -0.126 7.704 8.150 -0.509 0.014 0.443 74 V N -1.138 118.625 119.914 -0.250 0.000 2.307 74 V HA -0.520 nan 4.120 nan 0.000 0.245 74 V C 2.291 178.408 176.094 0.039 0.000 1.045 74 V CA 4.628 66.932 62.300 0.007 0.000 1.024 74 V CB -0.918 31.084 31.823 0.299 0.000 0.651 74 V HN -0.354 7.691 8.190 -0.242 0.000 0.449 75 E N -1.503 118.700 120.200 0.004 0.000 2.085 75 E HA -0.449 nan 4.350 nan 0.000 0.194 75 E C 2.187 178.823 176.600 0.061 0.000 0.994 75 E CA 3.390 59.816 56.400 0.045 0.000 0.801 75 E CB -0.262 29.436 29.700 -0.004 0.000 0.743 75 E HN -0.013 8.292 8.360 -0.092 0.000 0.453 76 H N 0.101 119.118 119.070 -0.087 0.000 2.363 76 H HA -0.135 nan 4.556 nan 0.000 0.301 76 H C 2.134 177.478 175.328 0.027 0.000 1.074 76 H CA 3.326 59.372 56.048 -0.003 0.000 1.354 76 H CB 0.513 30.329 29.762 0.091 0.000 1.397 76 H HN -0.325 7.945 8.280 -0.016 0.000 0.516 77 L N -1.504 119.798 121.223 0.132 0.000 2.156 77 L HA -0.274 nan 4.340 nan 0.000 0.208 77 L C 2.345 179.327 176.870 0.186 0.000 1.095 77 L CA 2.791 57.719 54.840 0.147 0.000 0.770 77 L CB -0.078 42.045 42.059 0.106 0.000 0.914 77 L HN -0.203 8.069 8.230 0.071 0.000 0.439 78 V N 0.170 120.156 119.914 0.120 0.000 2.358 78 V HA -0.515 nan 4.120 nan 0.000 0.246 78 V C 1.891 178.023 176.094 0.063 0.000 1.047 78 V CA 4.923 67.281 62.300 0.097 0.000 1.035 78 V CB -0.876 30.995 31.823 0.081 0.000 0.658 78 V HN 0.397 8.644 8.190 0.096 0.000 0.452 79 K N -0.402 120.019 120.400 0.036 0.000 2.057 79 K HA -0.284 nan 4.320 nan 0.000 0.206 79 K C 2.036 178.633 176.600 -0.004 0.000 1.050 79 K CA 3.151 59.443 56.287 0.008 0.000 0.935 79 K CB -0.062 32.433 32.500 -0.008 0.000 0.715 79 K HN -0.729 7.544 8.250 0.037 0.000 0.439 80 L N -0.141 121.068 121.223 -0.023 0.000 2.046 80 L HA -0.346 nan 4.340 nan 0.000 0.208 80 L C 1.551 178.467 176.870 0.075 0.000 1.077 80 L CA 3.300 58.140 54.840 -0.000 0.000 0.747 80 L CB -0.060 41.990 42.059 -0.015 0.000 0.896 80 L HN -0.163 8.038 8.230 -0.049 0.000 0.432 81 M N -1.873 117.799 119.600 0.120 0.000 2.213 81 M HA -0.437 nan 4.480 nan 0.000 0.263 81 M C 1.205 177.512 176.300 0.012 0.000 1.062 81 M CA 3.567 58.899 55.300 0.054 0.000 1.105 81 M CB 0.023 32.633 32.600 0.017 0.000 1.385 81 M HN -0.105 8.279 8.290 0.156 0.000 0.417 82 A N -2.531 120.300 122.820 0.019 0.000 1.968 82 A HA -0.158 nan 4.320 nan 0.000 0.217 82 A C 1.226 178.812 177.584 0.004 0.000 1.169 82 A CA 2.218 54.259 52.037 0.007 0.000 0.638 82 A CB -0.364 18.642 19.000 0.010 0.000 0.812 82 A HN -0.526 7.532 8.150 0.031 0.110 0.446 83 E N -2.519 117.685 120.200 0.007 0.000 2.076 83 E HA -0.139 nan 4.350 nan 0.000 0.190 83 E C 0.954 177.558 176.600 0.007 0.000 0.979 83 E CA 0.733 57.136 56.400 0.005 0.000 0.807 83 E CB 0.496 30.197 29.700 0.001 0.000 0.761 83 E HN -0.577 7.695 8.360 0.011 0.095 0.454 84 L N 0.005 121.236 121.223 0.013 0.000 2.593 84 L HA -0.316 nan 4.340 nan 0.000 0.287 84 L C -1.271 175.601 176.870 0.003 0.000 1.243 84 L CA 1.469 56.318 54.840 0.014 0.000 0.890 84 L CB -0.471 41.601 42.059 0.022 0.000 1.134 84 L HN -0.028 8.214 8.230 0.020 0.000 0.502 85 E N 0.000 120.203 120.200 0.004 0.000 2.725 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E CA 0.000 56.400 56.400 0.001 0.000 0.976 85 E CB 0.000 29.702 29.700 0.003 0.000 0.812 85 E HN 0.000 8.366 8.360 0.009 0.000 0.440