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 3ny7_1_B DATA FIRST_RESID 2 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.627 174.600 0.046 0.000 0.000 2 S CA 0.000 58.220 58.200 0.033 0.000 0.000 2 S CB 0.000 63.222 63.200 0.036 0.000 0.000 3 T N -0.404 114.180 114.554 0.050 0.000 2.788 3 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 3 T C 1.526 176.282 174.700 0.093 0.000 1.007 3 T CA -0.667 61.469 62.100 0.060 0.000 1.005 3 T CB -0.005 68.891 68.868 0.046 0.000 1.012 3 T HN 0.582 nan 8.240 nan 0.000 0.530 4 I N 0.416 121.050 120.570 0.106 0.000 2.208 4 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 4 I C 2.876 179.067 176.117 0.124 0.000 1.097 4 I CA 1.916 63.312 61.300 0.160 0.000 1.363 4 I CB -0.436 37.627 38.000 0.104 0.000 1.051 4 I HN 0.918 nan 8.210 nan 0.000 0.413 5 E N 1.285 121.527 120.200 0.069 0.000 2.085 5 E HA -0.271 4.078 4.350 -0.000 0.000 0.194 5 E C 1.996 178.643 176.600 0.077 0.000 0.994 5 E CA 1.560 57.995 56.400 0.058 0.000 0.801 5 E CB 0.003 29.726 29.700 0.038 0.000 0.743 5 E HN 0.487 nan 8.360 nan 0.000 0.453 6 E N 0.068 120.313 120.200 0.075 0.000 2.110 6 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 6 E C 2.245 178.898 176.600 0.088 0.000 0.988 6 E CA 0.875 57.316 56.400 0.069 0.000 0.804 6 E CB -0.100 29.632 29.700 0.054 0.000 0.745 6 E HN 0.169 nan 8.360 nan 0.000 0.458 7 R N 0.698 121.272 120.500 0.124 0.000 2.075 7 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 7 R C 2.237 178.654 176.300 0.194 0.000 1.126 7 R CA 1.041 57.230 56.100 0.149 0.000 0.963 7 R CB -0.107 30.313 30.300 0.200 0.000 0.858 7 R HN 0.017 nan 8.270 nan 0.000 0.435 8 V N 1.413 121.469 119.914 0.237 0.000 2.343 8 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 8 V C 2.163 178.334 176.094 0.128 0.000 1.051 8 V CA 2.007 64.429 62.300 0.203 0.000 1.036 8 V CB -0.401 31.495 31.823 0.122 0.000 0.654 8 V HN 0.376 nan 8.190 nan 0.000 0.451 9 K N 0.006 120.468 120.400 0.103 0.000 2.057 9 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 9 K C 2.280 178.915 176.600 0.059 0.000 1.050 9 K CA 1.450 57.785 56.287 0.081 0.000 0.935 9 K CB -0.223 32.319 32.500 0.070 0.000 0.715 9 K HN 0.368 nan 8.250 nan 0.000 0.439 10 K N 1.395 121.828 120.400 0.057 0.000 2.032 10 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 10 K C 2.000 178.614 176.600 0.022 0.000 1.048 10 K CA 1.439 57.747 56.287 0.035 0.000 0.927 10 K CB -0.100 32.420 32.500 0.033 0.000 0.712 10 K HN 0.054 nan 8.250 nan 0.000 0.441 11 I N 0.896 121.487 120.570 0.035 0.000 2.252 11 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 11 I C 2.218 178.320 176.117 -0.025 0.000 1.102 11 I CA 1.018 62.325 61.300 0.012 0.000 1.385 11 I CB -0.137 37.890 38.000 0.045 0.000 1.064 11 I HN 0.197 nan 8.210 nan 0.000 0.414 12 I N 0.555 121.111 120.570 -0.024 0.000 2.179 12 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 12 I C 2.679 178.756 176.117 -0.067 0.000 1.088 12 I CA 1.707 62.950 61.300 -0.095 0.000 1.357 12 I CB -0.936 37.040 38.000 -0.040 0.000 1.051 12 I HN 0.270 nan 8.210 nan 0.000 0.409 13 G N 0.274 109.064 108.800 -0.016 0.000 2.446 13 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 13 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 13 G C 1.521 176.409 174.900 -0.021 0.000 1.168 13 G CA 0.729 45.824 45.100 -0.008 0.000 0.771 13 G HN 0.419 nan 8.290 nan 0.000 0.551 14 E N -0.119 120.067 120.200 -0.023 0.000 2.051 14 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 14 E C 2.783 179.359 176.600 -0.039 0.000 0.991 14 E CA 0.981 57.365 56.400 -0.026 0.000 0.799 14 E CB -0.077 29.609 29.700 -0.023 0.000 0.748 14 E HN 0.303 nan 8.360 nan 0.000 0.449 15 Q N 0.187 119.952 119.800 -0.059 0.000 2.119 15 Q HA -0.076 4.263 4.340 -0.000 0.000 0.201 15 Q C 2.250 178.203 176.000 -0.079 0.000 0.972 15 Q CA 1.014 56.771 55.803 -0.076 0.000 0.847 15 Q CB 0.004 28.676 28.738 -0.110 0.000 0.903 15 Q HN 0.369 nan 8.270 nan 0.000 0.433 16 L N -0.907 120.265 121.223 -0.085 0.000 2.529 16 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 16 L C 0.887 177.739 176.870 -0.031 0.000 1.113 16 L CA 0.374 55.175 54.840 -0.065 0.000 0.861 16 L CB -0.220 41.795 42.059 -0.073 0.000 1.012 16 L HN 0.274 nan 8.230 nan 0.000 0.461 17 G N 1.868 110.652 108.800 -0.027 0.000 2.314 17 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 17 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 17 G C -0.039 174.859 174.900 -0.005 0.000 1.059 17 G CA 0.378 45.469 45.100 -0.014 0.000 0.982 17 G HN 0.279 nan 8.290 nan 0.000 0.505 18 V N -3.980 115.934 119.914 -0.001 0.000 3.001 18 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 18 V C 0.456 176.557 176.094 0.011 0.000 1.099 18 V CA -2.035 60.271 62.300 0.009 0.000 0.989 18 V CB 1.676 33.511 31.823 0.020 0.000 1.040 18 V HN 0.331 nan 8.190 nan 0.000 0.434 19 K N 1.519 121.927 120.400 0.013 0.000 2.382 19 K HA 0.175 4.495 4.320 -0.000 0.000 0.275 19 K C 0.882 177.493 176.600 0.019 0.000 1.009 19 K CA -0.407 55.888 56.287 0.014 0.000 0.970 19 K CB 0.497 33.004 32.500 0.013 0.000 0.934 19 K HN 0.639 nan 8.250 nan 0.000 0.479 20 Q N 1.982 121.793 119.800 0.018 0.000 2.173 20 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 20 Q C 1.491 177.506 176.000 0.026 0.000 0.989 20 Q CA 1.655 57.471 55.803 0.023 0.000 0.872 20 Q CB -0.045 28.705 28.738 0.021 0.000 0.909 20 Q HN 0.628 nan 8.270 nan 0.000 0.420 21 E N 0.195 120.408 120.200 0.021 0.000 2.130 21 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 21 E C 1.420 178.035 176.600 0.024 0.000 0.998 21 E CA 1.178 57.590 56.400 0.021 0.000 0.806 21 E CB 0.109 29.819 29.700 0.017 0.000 0.738 21 E HN 0.482 nan 8.360 nan 0.000 0.459 22 E N -0.315 119.902 120.200 0.027 0.000 2.435 22 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 22 E C 0.216 176.843 176.600 0.045 0.000 1.029 22 E CA 0.062 56.481 56.400 0.033 0.000 0.865 22 E CB 0.601 30.320 29.700 0.032 0.000 0.833 22 E HN 0.019 nan 8.360 nan 0.000 0.510 23 V N 3.391 123.334 119.914 0.049 0.000 2.008 23 V HA 0.014 4.134 4.120 -0.000 0.000 0.262 23 V C 0.475 176.605 176.094 0.060 0.000 1.580 23 V CA 0.014 62.355 62.300 0.068 0.000 1.515 23 V CB -1.078 30.787 31.823 0.070 0.000 1.474 23 V HN 0.194 nan 8.190 nan 0.000 0.504 24 T N -1.488 113.096 114.554 0.050 0.000 2.913 24 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 24 T C 1.256 175.977 174.700 0.036 0.000 1.008 24 T CA -0.578 61.544 62.100 0.037 0.000 1.067 24 T CB 1.093 69.975 68.868 0.025 0.000 0.996 24 T HN 0.419 nan 8.240 nan 0.000 0.513 25 N N 1.959 120.675 118.700 0.026 0.000 2.137 25 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 25 N C 1.756 177.264 175.510 -0.002 0.000 1.017 25 N CA 1.494 54.555 53.050 0.019 0.000 0.859 25 N CB -0.235 38.261 38.487 0.014 0.000 1.002 25 N HN 0.779 nan 8.380 nan 0.000 0.428 26 N N 1.597 120.293 118.700 -0.006 0.000 2.459 26 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 26 N C 0.317 175.802 175.510 -0.041 0.000 1.046 26 N CA 0.224 53.260 53.050 -0.024 0.000 0.904 26 N CB -0.193 38.285 38.487 -0.015 0.000 0.964 26 N HN -0.020 nan 8.380 nan 0.000 0.444 27 A N 0.940 123.747 122.820 -0.022 0.000 2.488 27 A HA 0.261 4.580 4.320 -0.000 0.000 0.249 27 A C 0.316 177.843 177.584 -0.095 0.000 1.083 27 A CA -0.217 51.810 52.037 -0.017 0.000 0.768 27 A CB 0.031 19.058 19.000 0.045 0.000 1.017 27 A HN 0.355 nan 8.150 nan 0.000 0.496 28 S N 2.282 117.924 115.700 -0.097 0.000 2.513 28 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 28 S C 0.820 175.392 174.600 -0.047 0.000 1.254 28 S CA -0.652 57.437 58.200 -0.185 0.000 1.053 28 S CB -0.234 62.898 63.200 -0.114 0.000 0.958 28 S HN 0.429 nan 8.310 nan 0.000 0.491 29 F N 3.842 123.792 119.950 0.000 0.000 2.091 29 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 29 F C 2.376 178.176 175.800 -0.001 0.000 1.103 29 F CA 0.963 58.963 58.000 0.000 0.000 1.228 29 F CB -1.375 37.624 39.000 -0.002 0.000 0.984 29 F HN 0.451 nan 8.300 nan 0.000 0.477 30 V N -0.266 119.747 119.914 0.165 0.000 2.302 30 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 30 V C 2.110 178.235 176.094 0.053 0.000 1.036 30 V CA 1.692 64.047 62.300 0.092 0.000 1.020 30 V CB -0.543 31.318 31.823 0.064 0.000 0.657 30 V HN 0.265 nan 8.190 nan 0.000 0.453 31 E N -0.249 119.967 120.200 0.027 0.000 2.208 31 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 31 E C 1.363 177.975 176.600 0.019 0.000 0.988 31 E CA 1.199 57.607 56.400 0.013 0.000 0.828 31 E CB 0.060 29.757 29.700 -0.005 0.000 0.763 31 E HN 0.618 nan 8.360 nan 0.000 0.478 32 D N -0.492 119.926 120.400 0.031 0.000 2.482 32 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 32 D C 1.311 177.642 176.300 0.052 0.000 1.073 32 D CA 0.325 54.345 54.000 0.034 0.000 0.892 32 D CB 0.680 41.495 40.800 0.026 0.000 1.202 32 D HN 0.088 nan 8.370 nan 0.000 0.496 33 L N 0.297 121.570 121.223 0.083 0.000 2.910 33 L HA 0.330 4.670 4.340 -0.000 0.000 0.252 33 L C 1.072 177.982 176.870 0.067 0.000 1.195 33 L CA -0.013 54.879 54.840 0.086 0.000 1.003 33 L CB 0.598 42.739 42.059 0.136 0.000 1.328 33 L HN 0.027 nan 8.230 nan 0.000 0.540 34 G N 0.900 109.734 108.800 0.057 0.000 2.187 34 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.261 34 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.261 34 G C 0.492 175.416 174.900 0.039 0.000 1.000 34 G CA 0.343 45.467 45.100 0.040 0.000 0.718 34 G HN 0.539 nan 8.290 nan 0.000 0.519 35 A N -0.122 122.735 122.820 0.061 0.000 2.366 35 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 35 A C 0.623 178.234 177.584 0.045 0.000 1.084 35 A CA 0.646 52.712 52.037 0.048 0.000 0.794 35 A CB 0.436 19.481 19.000 0.074 0.000 1.034 35 A HN 0.895 nan 8.150 nan 0.000 0.491 36 D N -0.989 119.427 120.400 0.027 0.000 2.627 36 D HA 0.370 5.010 4.640 -0.000 0.000 0.259 36 D C 1.131 177.447 176.300 0.026 0.000 1.164 36 D CA 0.232 54.247 54.000 0.025 0.000 1.087 36 D CB 0.106 40.914 40.800 0.014 0.000 1.217 36 D HN 0.386 nan 8.370 nan 0.000 0.630 37 S N -0.931 114.781 115.700 0.021 0.000 2.428 37 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 37 S C 1.802 176.406 174.600 0.007 0.000 1.014 37 S CA 0.479 58.691 58.200 0.020 0.000 0.957 37 S CB -0.511 62.698 63.200 0.015 0.000 0.784 37 S HN 0.420 nan 8.310 nan 0.000 0.499 38 L N 2.422 123.644 121.223 -0.001 0.000 2.072 38 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 38 L C 1.649 178.506 176.870 -0.023 0.000 1.079 38 L CA 1.882 56.716 54.840 -0.011 0.000 0.752 38 L CB -0.898 41.155 42.059 -0.010 0.000 0.906 38 L HN 0.089 nan 8.230 nan 0.000 0.436 39 D N -0.807 119.578 120.400 -0.025 0.000 2.123 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 39 D C 1.985 178.237 176.300 -0.079 0.000 0.992 39 D CA 1.940 55.910 54.000 -0.050 0.000 0.833 39 D CB -0.282 40.490 40.800 -0.046 0.000 0.954 39 D HN 0.374 nan 8.370 nan 0.000 0.455 40 T N 0.774 115.300 114.554 -0.046 0.000 2.708 40 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 40 T C 2.308 176.980 174.700 -0.046 0.000 1.037 40 T CA 0.764 62.839 62.100 -0.041 0.000 1.146 40 T CB -0.414 68.494 68.868 0.068 0.000 0.865 40 T HN -0.034 nan 8.240 nan 0.000 0.435 41 V N 1.860 121.758 119.914 -0.027 0.000 2.287 41 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 41 V C 2.696 178.765 176.094 -0.043 0.000 1.053 41 V CA 1.662 63.944 62.300 -0.030 0.000 1.027 41 V CB -0.513 31.297 31.823 -0.021 0.000 0.646 41 V HN 0.479 nan 8.190 nan 0.000 0.447 42 E N -0.317 119.854 120.200 -0.049 0.000 2.110 42 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 42 E C 2.127 178.686 176.600 -0.068 0.000 0.988 42 E CA 1.161 57.530 56.400 -0.051 0.000 0.804 42 E CB -0.401 29.269 29.700 -0.049 0.000 0.745 42 E HN 0.476 nan 8.360 nan 0.000 0.458 43 L N 0.900 122.059 121.223 -0.107 0.000 2.017 43 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 43 L C 2.285 179.101 176.870 -0.091 0.000 1.073 43 L CA 1.370 56.123 54.840 -0.146 0.000 0.745 43 L CB -0.728 41.146 42.059 -0.309 0.000 0.894 43 L HN -0.124 nan 8.230 nan 0.000 0.432 44 V N -0.088 119.782 119.914 -0.075 0.000 2.343 44 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 44 V C 2.640 178.717 176.094 -0.029 0.000 1.051 44 V CA 2.301 64.571 62.300 -0.050 0.000 1.036 44 V CB -0.560 31.227 31.823 -0.059 0.000 0.654 44 V HN 0.473 nan 8.190 nan 0.000 0.451 45 M N -0.265 119.317 119.600 -0.030 0.000 2.213 45 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 45 M C 2.307 178.606 176.300 -0.003 0.000 1.062 45 M CA 1.958 57.249 55.300 -0.016 0.000 1.105 45 M CB -0.544 32.044 32.600 -0.020 0.000 1.385 45 M HN 0.393 nan 8.290 nan 0.000 0.417 46 A N 0.501 123.316 122.820 -0.009 0.000 1.929 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 46 A C 2.107 179.715 177.584 0.040 0.000 1.176 46 A CA 1.088 53.124 52.037 -0.003 0.000 0.628 46 A CB -0.727 18.261 19.000 -0.020 0.000 0.816 46 A HN 0.432 nan 8.150 nan 0.000 0.444 47 L N -0.689 120.585 121.223 0.084 0.000 2.056 47 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 47 L C 2.578 179.597 176.870 0.247 0.000 1.078 47 L CA 1.570 56.548 54.840 0.230 0.000 0.749 47 L CB -0.657 41.512 42.059 0.184 0.000 0.901 47 L HN 0.468 nan 8.230 nan 0.000 0.433 48 E N -0.041 120.233 120.200 0.123 0.000 2.085 48 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 48 E C 2.037 178.691 176.600 0.089 0.000 0.994 48 E CA 1.648 58.112 56.400 0.106 0.000 0.801 48 E CB -0.006 29.721 29.700 0.046 0.000 0.743 48 E HN 0.370 nan 8.360 nan 0.000 0.453 49 E N 1.140 121.366 120.200 0.043 0.000 2.072 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 49 E C 1.893 178.469 176.600 -0.039 0.000 0.985 49 E CA 1.502 57.904 56.400 0.004 0.000 0.801 49 E CB -0.030 29.661 29.700 -0.014 0.000 0.750 49 E HN 0.094 nan 8.360 nan 0.000 0.452 50 E N -0.530 119.616 120.200 -0.090 0.000 2.072 50 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 50 E C 1.035 177.372 176.600 -0.439 0.000 0.985 50 E CA 1.337 57.547 56.400 -0.316 0.000 0.801 50 E CB -0.345 29.058 29.700 -0.493 0.000 0.750 50 E HN 0.414 nan 8.360 nan 0.000 0.452 51 F N 0.274 120.245 119.950 0.033 0.000 2.693 51 F HA 0.220 4.746 4.527 -0.000 0.000 0.303 51 F C 0.254 176.082 175.800 0.046 0.000 1.097 51 F CA 0.259 58.286 58.000 0.045 0.000 1.330 51 F CB 0.226 39.267 39.000 0.067 0.000 1.067 51 F HN -0.089 nan 8.300 nan 0.000 0.565 52 D N 1.453 121.930 120.400 0.128 0.000 2.705 52 D HA -0.227 4.413 4.640 -0.000 0.000 0.240 52 D C -0.334 176.035 176.300 0.115 0.000 1.137 52 D CA 1.097 55.150 54.000 0.089 0.000 0.677 52 D CB -0.973 39.864 40.800 0.063 0.000 1.049 52 D HN 0.232 nan 8.370 nan 0.000 0.427 53 T N 0.147 114.782 114.554 0.135 0.000 2.993 53 T HA 0.369 4.718 4.350 -0.000 0.000 0.312 53 T C -1.325 173.442 174.700 0.112 0.000 1.115 53 T CA -0.644 61.539 62.100 0.137 0.000 1.027 53 T CB 1.474 70.458 68.868 0.194 0.000 1.116 53 T HN 0.218 nan 8.240 nan 0.000 0.464 54 E N 4.434 124.687 120.200 0.089 0.000 2.194 54 E HA 0.420 4.770 4.350 -0.000 0.000 0.284 54 E C -0.582 176.058 176.600 0.065 0.000 1.035 54 E CA -0.468 55.968 56.400 0.059 0.000 0.836 54 E CB 0.516 30.242 29.700 0.044 0.000 1.070 54 E HN 0.554 nan 8.360 nan 0.000 0.401 55 I N 7.216 127.790 120.570 0.007 0.000 2.304 55 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 55 I C -2.004 174.069 176.117 -0.074 0.000 1.018 55 I CA -2.348 58.908 61.300 -0.073 0.000 1.260 55 I CB 1.147 38.966 38.000 -0.301 0.000 1.390 55 I HN 0.411 nan 8.210 nan 0.000 0.475 56 P HA 0.026 nan 4.420 nan 0.000 0.266 56 P C 0.210 177.474 177.300 -0.059 0.000 1.195 56 P CA -0.125 62.958 63.100 -0.028 0.000 0.768 56 P CB 0.647 32.346 31.700 -0.001 0.000 0.838 57 D N 1.563 121.939 120.400 -0.040 0.000 2.133 57 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 57 D C 1.518 177.793 176.300 -0.042 0.000 1.001 57 D CA 1.302 55.278 54.000 -0.041 0.000 0.844 57 D CB -0.133 40.653 40.800 -0.024 0.000 0.944 57 D HN 0.540 nan 8.370 nan 0.000 0.447 58 E N 0.874 121.058 120.200 -0.028 0.000 2.118 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 58 E C 1.742 178.324 176.600 -0.030 0.000 0.992 58 E CA 0.985 57.373 56.400 -0.019 0.000 0.804 58 E CB 0.135 29.833 29.700 -0.004 0.000 0.741 58 E HN 0.442 nan 8.360 nan 0.000 0.458 59 E N -0.366 119.802 120.200 -0.052 0.000 2.122 59 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 59 E C 2.013 178.514 176.600 -0.164 0.000 0.977 59 E CA 0.576 56.929 56.400 -0.078 0.000 0.820 59 E CB -0.028 29.639 29.700 -0.054 0.000 0.770 59 E HN 0.228 nan 8.360 nan 0.000 0.462 60 A N 1.640 124.343 122.820 -0.196 0.000 1.940 60 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 60 A C 1.851 179.380 177.584 -0.093 0.000 1.176 60 A CA 1.503 53.426 52.037 -0.191 0.000 0.631 60 A CB -0.465 18.444 19.000 -0.151 0.000 0.814 60 A HN 0.161 nan 8.150 nan 0.000 0.446 61 E N -0.303 119.861 120.200 -0.060 0.000 2.267 61 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 61 E C 1.549 178.137 176.600 -0.021 0.000 0.998 61 E CA 1.198 57.581 56.400 -0.028 0.000 0.830 61 E CB -0.082 29.605 29.700 -0.021 0.000 0.751 61 E HN 0.606 nan 8.360 nan 0.000 0.491 62 K N 0.260 120.641 120.400 -0.031 0.000 2.393 62 K HA 0.136 4.455 4.320 -0.000 0.000 0.193 62 K C 0.255 176.840 176.600 -0.025 0.000 1.026 62 K CA 0.077 56.351 56.287 -0.022 0.000 1.064 62 K CB 0.476 32.972 32.500 -0.006 0.000 0.833 62 K HN 0.102 nan 8.250 nan 0.000 0.521 63 I N 2.702 123.262 120.570 -0.017 0.000 2.243 63 I HA -0.017 4.153 4.170 -0.000 0.000 0.297 63 I C 0.857 177.017 176.117 0.071 0.000 1.161 63 I CA 0.174 61.490 61.300 0.028 0.000 1.298 63 I CB 0.266 38.291 38.000 0.042 0.000 1.475 63 I HN 0.123 nan 8.210 nan 0.000 0.561 64 T N -1.052 113.402 114.554 -0.167 0.000 3.004 64 T HA 0.142 4.491 4.350 -0.000 0.000 0.266 64 T C 0.562 174.653 174.700 -1.015 0.000 0.986 64 T CA -0.051 61.839 62.100 -0.349 0.000 0.902 64 T CB 0.261 69.032 68.868 -0.160 0.000 1.118 64 T HN 0.501 nan 8.240 nan 0.000 0.522 65 T N -1.466 112.498 114.554 -0.983 0.000 2.901 65 T HA 0.622 4.971 4.350 -0.000 0.000 0.293 65 T C 1.134 175.468 174.700 -0.611 0.000 1.084 65 T CA -0.388 61.171 62.100 -0.902 0.000 1.008 65 T CB 1.690 70.338 68.868 -0.366 0.000 1.170 65 T HN -0.193 nan 8.240 nan 0.000 0.509 66 V N 1.126 120.903 119.914 -0.229 0.000 2.252 66 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 66 V C 2.967 179.091 176.094 0.050 0.000 1.056 66 V CA 2.404 64.768 62.300 0.107 0.000 1.022 66 V CB -1.044 30.854 31.823 0.124 0.000 0.641 66 V HN 0.983 nan 8.190 nan 0.000 0.445 67 Q N 0.253 120.046 119.800 -0.012 0.000 2.096 67 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 67 Q C 2.153 178.159 176.000 0.010 0.000 0.982 67 Q CA 2.185 57.988 55.803 -0.000 0.000 0.850 67 Q CB -0.702 28.027 28.738 -0.016 0.000 0.901 67 Q HN 0.624 nan 8.270 nan 0.000 0.422 68 A N 0.148 122.956 122.820 -0.020 0.000 1.908 68 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 68 A C 2.280 179.914 177.584 0.083 0.000 1.181 68 A CA 2.088 54.133 52.037 0.013 0.000 0.627 68 A CB -1.231 17.741 19.000 -0.047 0.000 0.818 68 A HN 0.516 nan 8.150 nan 0.000 0.445 69 A N -0.142 122.746 122.820 0.113 0.000 1.877 69 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 69 A C 2.135 179.781 177.584 0.104 0.000 1.186 69 A CA 1.537 53.667 52.037 0.155 0.000 0.620 69 A CB -0.633 18.516 19.000 0.249 0.000 0.822 69 A HN 0.498 nan 8.150 nan 0.000 0.443 70 I N -0.036 120.579 120.570 0.074 0.000 2.163 70 I HA -0.262 3.907 4.170 -0.000 0.000 0.243 70 I C 1.895 178.022 176.117 0.017 0.000 1.085 70 I CA 1.614 62.929 61.300 0.024 0.000 1.347 70 I CB -0.468 37.548 38.000 0.027 0.000 1.044 70 I HN 0.243 nan 8.210 nan 0.000 0.408 71 D N -0.129 120.299 120.400 0.045 0.000 2.117 71 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 71 D C 1.928 178.275 176.300 0.079 0.000 0.987 71 D CA 1.332 55.358 54.000 0.042 0.000 0.829 71 D CB -0.370 40.459 40.800 0.047 0.000 0.961 71 D HN 0.394 nan 8.370 nan 0.000 0.460 72 Y N 1.041 121.366 120.300 0.041 0.000 2.163 72 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 72 Y C 2.114 178.057 175.900 0.072 0.000 1.136 72 Y CA 1.164 59.330 58.100 0.110 0.000 1.147 72 Y CB -0.042 38.427 38.460 0.014 0.000 0.987 72 Y HN -0.146 nan 8.280 nan 0.000 0.509 73 I N 0.915 121.562 120.570 0.129 0.000 2.127 73 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 73 I C 1.911 177.924 176.117 -0.173 0.000 1.075 73 I CA 1.449 62.687 61.300 -0.103 0.000 1.334 73 I CB -1.473 36.273 38.000 -0.423 0.000 1.040 73 I HN 0.381 nan 8.210 nan 0.000 0.405 74 N N 1.015 119.633 118.700 -0.137 0.000 2.149 74 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 74 N C 1.868 177.291 175.510 -0.145 0.000 1.019 74 N CA 1.652 54.632 53.050 -0.117 0.000 0.857 74 N CB -0.480 37.959 38.487 -0.079 0.000 0.997 74 N HN 0.449 nan 8.380 nan 0.000 0.426 75 G N -1.414 107.274 108.800 -0.187 0.000 2.683 75 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 75 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 75 G C -0.153 174.405 174.900 -0.570 0.000 1.142 75 G CA 0.116 45.025 45.100 -0.318 0.000 0.793 75 G HN 0.364 nan 8.290 nan 0.000 0.534 76 H N 0.300 119.121 119.070 -0.416 0.000 2.418 76 H HA 0.358 4.914 4.556 -0.000 0.000 0.238 76 H C 0.523 175.711 175.328 -0.232 0.000 1.403 76 H CA -0.368 55.419 56.048 -0.435 0.000 1.419 76 H CB 0.998 30.193 29.762 -0.945 0.000 1.463 76 H HN 0.041 nan 8.280 nan 0.000 0.515 77 Q N 0.587 120.333 119.800 -0.090 0.000 2.219 77 Q HA 0.345 4.685 4.340 -0.000 0.000 0.209 77 Q C 0.687 176.685 176.000 -0.003 0.000 0.854 77 Q CA -0.214 55.573 55.803 -0.026 0.000 0.960 77 Q CB 1.218 29.935 28.738 -0.035 0.000 1.116 77 Q HN 0.572 nan 8.270 nan 0.000 0.500 78 A N 0.000 122.816 122.820 -0.007 0.000 0.000 78 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 78 A CA 0.000 52.044 52.037 0.012 0.000 0.000 78 A CB 0.000 19.001 19.000 0.002 0.000 0.000 78 A HN 0.000 nan 8.150 nan 0.000 0.000