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 2pyo_1_B DATA FIRST_RESID 23 DATA SEQUENCE RDNIQGITKP AIRRLARRGG VKRISGLIYE ETRGVLKVFL ENVIRDAVTY DATA SEQUENCE TEHAKRKTVT AMDVVYALKR QGRTLYGFGG 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.302 176.300 0.004 0.000 0.893 23 R CA 0.000 56.101 56.100 0.002 0.000 0.921 23 R CB 0.000 nan 30.300 nan 0.000 0.687 24 D N 0.055 120.459 120.400 0.006 0.000 2.569 24 D HA 0.416 5.056 4.640 0.000 0.000 0.266 24 D C 0.440 176.745 176.300 0.009 0.000 1.164 24 D CA -0.749 53.256 54.000 0.007 0.000 1.071 24 D CB 0.894 41.699 40.800 0.008 0.000 1.183 24 D HN 0.508 nan 8.370 nan 0.000 0.613 25 N N 0.017 118.723 118.700 0.011 0.000 2.058 25 N HA -0.128 4.612 4.740 0.000 0.000 0.191 25 N C 1.661 177.181 175.510 0.017 0.000 1.037 25 N CA 0.633 53.691 53.050 0.013 0.000 0.848 25 N CB -0.210 38.285 38.487 0.014 0.000 1.021 25 N HN 0.281 nan 8.380 nan 0.000 0.422 26 I N 1.994 122.576 120.570 0.020 0.000 2.454 26 I HA -0.157 4.013 4.170 0.000 0.000 0.254 26 I C 1.737 177.869 176.117 0.025 0.000 1.156 26 I CA 1.220 62.535 61.300 0.025 0.000 1.433 26 I CB -0.349 37.667 38.000 0.027 0.000 1.082 26 I HN 0.039 nan 8.210 nan 0.000 0.432 27 Q N 0.107 119.919 119.800 0.020 0.000 2.436 27 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 27 Q C 2.149 178.156 176.000 0.012 0.000 0.965 27 Q CA 0.982 56.795 55.803 0.017 0.000 0.910 27 Q CB -0.586 28.159 28.738 0.012 0.000 0.980 27 Q HN 0.615 nan 8.270 nan 0.000 0.491 28 G N 0.731 109.539 108.800 0.013 0.000 2.448 28 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 28 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 28 G C 0.815 175.722 174.900 0.012 0.000 1.127 28 G CA -0.008 45.098 45.100 0.010 0.000 0.766 28 G HN 0.203 nan 8.290 nan 0.000 0.552 29 I N 3.383 123.964 120.570 0.019 0.000 2.329 29 I HA 0.125 4.295 4.170 0.000 0.000 0.295 29 I C 1.081 177.213 176.117 0.025 0.000 1.109 29 I CA -0.500 60.814 61.300 0.024 0.000 1.297 29 I CB -0.823 37.196 38.000 0.033 0.000 1.433 29 I HN 0.007 nan 8.210 nan 0.000 0.509 30 T N 2.153 116.714 114.554 0.012 0.000 2.860 30 T HA 0.120 4.470 4.350 0.000 0.000 0.299 30 T C 1.266 175.958 174.700 -0.014 0.000 1.045 30 T CA -0.534 61.559 62.100 -0.010 0.000 1.071 30 T CB 1.660 70.514 68.868 -0.023 0.000 0.985 30 T HN 0.675 nan 8.240 nan 0.000 0.537 31 K N 1.587 121.924 120.400 -0.105 0.000 2.044 31 K HA -0.091 4.229 4.320 0.000 0.000 0.210 31 K C -0.596 175.936 176.600 -0.113 0.000 1.049 31 K CA 1.508 57.633 56.287 -0.270 0.000 0.927 31 K CB -1.148 31.019 32.500 -0.555 0.000 0.713 31 K HN 0.543 nan 8.250 nan 0.000 0.443 32 P HA -0.126 nan 4.420 nan 0.000 0.217 32 P C 1.030 178.342 177.300 0.019 0.000 1.150 32 P CA 1.816 64.902 63.100 -0.023 0.000 0.832 32 P CB -0.028 31.652 31.700 -0.033 0.000 0.787 33 A N 0.170 123.002 122.820 0.019 0.000 1.898 33 A HA -0.126 4.194 4.320 0.000 0.000 0.216 33 A C 2.368 179.982 177.584 0.051 0.000 1.181 33 A CA 1.280 53.334 52.037 0.028 0.000 0.620 33 A CB -1.527 17.486 19.000 0.022 0.000 0.819 33 A HN 0.113 nan 8.150 nan 0.000 0.442 34 I N -0.816 119.808 120.570 0.090 0.000 2.315 34 I HA -0.239 3.931 4.170 0.000 0.000 0.248 34 I C 2.685 178.881 176.117 0.131 0.000 1.117 34 I CA 1.599 62.974 61.300 0.123 0.000 1.404 34 I CB -0.294 37.848 38.000 0.236 0.000 1.071 34 I HN 0.418 nan 8.210 nan 0.000 0.419 35 R N 1.355 121.960 120.500 0.175 0.000 2.096 35 R HA -0.159 4.181 4.340 0.000 0.000 0.235 35 R C 2.403 178.744 176.300 0.068 0.000 1.127 35 R CA 1.362 57.551 56.100 0.148 0.000 0.968 35 R CB -0.148 30.236 30.300 0.140 0.000 0.861 35 R HN 0.262 nan 8.270 nan 0.000 0.440 36 R N 0.343 120.871 120.500 0.048 0.000 2.073 36 R HA -0.103 4.237 4.340 0.000 0.000 0.234 36 R C 2.459 178.769 176.300 0.016 0.000 1.134 36 R CA 1.710 57.826 56.100 0.026 0.000 0.952 36 R CB -0.436 29.876 30.300 0.019 0.000 0.850 36 R HN 0.273 nan 8.270 nan 0.000 0.433 37 L N 0.107 121.339 121.223 0.015 0.000 2.042 37 L HA -0.192 4.148 4.340 0.000 0.000 0.210 37 L C 2.705 179.570 176.870 -0.009 0.000 1.076 37 L CA 1.379 56.218 54.840 -0.003 0.000 0.749 37 L CB -0.586 41.467 42.059 -0.010 0.000 0.893 37 L HN 0.254 nan 8.230 nan 0.000 0.432 38 A N -0.358 122.461 122.820 -0.002 0.000 1.902 38 A HA -0.180 4.140 4.320 0.000 0.000 0.217 38 A C 2.383 179.963 177.584 -0.007 0.000 1.181 38 A CA 1.245 53.274 52.037 -0.013 0.000 0.623 38 A CB -0.391 18.601 19.000 -0.013 0.000 0.818 38 A HN 0.243 nan 8.150 nan 0.000 0.443 39 R N -0.548 119.954 120.500 0.005 0.000 2.083 39 R HA -0.129 4.211 4.340 0.000 0.000 0.237 39 R C 2.288 178.587 176.300 -0.002 0.000 1.137 39 R CA 1.688 57.791 56.100 0.004 0.000 0.951 39 R CB -0.705 29.601 30.300 0.010 0.000 0.851 39 R HN 0.657 nan 8.270 nan 0.000 0.434 40 R N 0.223 120.721 120.500 -0.004 0.000 2.193 40 R HA -0.076 4.264 4.340 0.000 0.000 0.229 40 R C 1.782 178.074 176.300 -0.013 0.000 1.110 40 R CA 1.444 57.539 56.100 -0.007 0.000 0.988 40 R CB -0.325 29.970 30.300 -0.008 0.000 0.871 40 R HN 0.283 nan 8.270 nan 0.000 0.458 41 G N -1.234 107.556 108.800 -0.016 0.000 3.088 41 G HA2 0.150 4.110 3.960 0.000 0.000 0.212 41 G HA3 0.150 4.110 3.960 0.000 0.000 0.212 41 G C 0.707 175.597 174.900 -0.018 0.000 1.173 41 G CA 0.258 45.345 45.100 -0.021 0.000 0.779 41 G HN 0.497 nan 8.290 nan 0.000 0.540 42 G N -0.986 107.806 108.800 -0.012 0.000 2.147 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 42 G C 0.129 175.023 174.900 -0.011 0.000 1.005 42 G CA 0.097 45.191 45.100 -0.010 0.000 0.713 42 G HN 0.672 nan 8.290 nan 0.000 0.515 43 V N 0.682 120.589 119.914 -0.012 0.000 2.406 43 V HA 0.366 4.486 4.120 0.000 0.000 0.272 43 V C 1.512 177.603 176.094 -0.005 0.000 1.043 43 V CA 0.688 62.980 62.300 -0.013 0.000 0.915 43 V CB 1.522 33.332 31.823 -0.022 0.000 0.988 43 V HN 0.436 nan 8.190 nan 0.000 0.466 44 K N 4.445 124.842 120.400 -0.005 0.000 2.166 44 K HA 0.173 4.493 4.320 0.000 0.000 0.201 44 K C 0.976 177.579 176.600 0.006 0.000 1.052 44 K CA 0.507 56.795 56.287 0.001 0.000 0.969 44 K CB 0.363 32.862 32.500 -0.000 0.000 0.761 44 K HN 0.546 nan 8.250 nan 0.000 0.459 45 R N 0.799 121.299 120.500 0.000 0.000 2.575 45 R HA 0.416 4.756 4.340 0.000 0.000 0.293 45 R C -1.473 174.823 176.300 -0.007 0.000 0.983 45 R CA -0.460 55.643 56.100 0.005 0.000 0.887 45 R CB 1.356 31.658 30.300 0.003 0.000 1.184 45 R HN 0.052 nan 8.270 nan 0.000 0.445 46 I N 2.436 123.008 120.570 0.005 0.000 2.406 46 I HA 0.202 4.372 4.170 0.000 0.000 0.290 46 I C 0.300 176.400 176.117 -0.027 0.000 0.999 46 I CA -0.526 60.751 61.300 -0.038 0.000 1.124 46 I CB 2.018 39.998 38.000 -0.033 0.000 1.289 46 I HN 0.555 nan 8.210 nan 0.000 0.441 47 S N 3.913 119.568 115.700 -0.075 0.000 2.585 47 S HA 0.205 4.675 4.470 0.000 0.000 0.273 47 S C 1.430 176.010 174.600 -0.034 0.000 1.339 47 S CA 0.148 58.324 58.200 -0.039 0.000 1.028 47 S CB 1.391 64.560 63.200 -0.051 0.000 0.906 47 S HN 0.831 nan 8.310 nan 0.000 0.528 48 G N 2.402 111.240 108.800 0.063 0.000 2.448 48 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 48 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 48 G C 1.147 176.130 174.900 0.137 0.000 1.127 48 G CA 0.562 45.765 45.100 0.172 0.000 0.766 48 G HN 0.707 nan 8.290 nan 0.000 0.552 49 L N 0.624 121.861 121.223 0.023 0.000 2.552 49 L HA 0.119 4.459 4.340 0.000 0.000 0.227 49 L C 2.402 179.229 176.870 -0.071 0.000 1.146 49 L CA -0.354 54.489 54.840 0.005 0.000 0.858 49 L CB -0.129 41.927 42.059 -0.005 0.000 0.969 49 L HN 0.090 nan 8.230 nan 0.000 0.451 50 I N -0.389 120.043 120.570 -0.230 0.000 2.226 50 I HA -0.301 3.869 4.170 0.000 0.000 0.245 50 I C 2.501 178.415 176.117 -0.338 0.000 1.100 50 I CA 1.841 62.930 61.300 -0.351 0.000 1.374 50 I CB -0.940 36.739 38.000 -0.535 0.000 1.057 50 I HN 0.223 nan 8.210 nan 0.000 0.413 51 Y N 1.231 121.529 120.300 -0.004 0.000 2.114 51 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 51 Y C 2.637 178.536 175.900 -0.001 0.000 1.165 51 Y CA 1.300 59.398 58.100 -0.003 0.000 1.148 51 Y CB -0.836 37.623 38.460 -0.003 0.000 0.972 51 Y HN 0.184 nan 8.280 nan 0.000 0.504 52 E N 0.015 120.288 120.200 0.121 0.000 2.152 52 E HA -0.174 4.176 4.350 0.000 0.000 0.192 52 E C 2.114 178.731 176.600 0.029 0.000 0.983 52 E CA 1.049 57.490 56.400 0.069 0.000 0.818 52 E CB -0.109 29.626 29.700 0.058 0.000 0.758 52 E HN 0.529 nan 8.360 nan 0.000 0.467 53 E N 0.328 120.526 120.200 -0.003 0.000 2.072 53 E HA -0.102 4.248 4.350 0.000 0.000 0.191 53 E C 1.882 178.474 176.600 -0.014 0.000 0.985 53 E CA 1.684 58.074 56.400 -0.016 0.000 0.801 53 E CB -0.160 29.515 29.700 -0.041 0.000 0.750 53 E HN 0.047 nan 8.360 nan 0.000 0.452 54 T N 0.540 115.079 114.554 -0.025 0.000 2.708 54 T HA -0.129 4.221 4.350 0.000 0.000 0.266 54 T C 1.818 176.524 174.700 0.011 0.000 1.037 54 T CA 1.513 63.602 62.100 -0.018 0.000 1.146 54 T CB -0.247 68.607 68.868 -0.023 0.000 0.865 54 T HN 0.189 nan 8.240 nan 0.000 0.435 55 R N 0.493 121.012 120.500 0.031 0.000 2.091 55 R HA -0.074 4.266 4.340 0.000 0.000 0.238 55 R C 2.872 179.193 176.300 0.035 0.000 1.136 55 R CA 1.413 57.536 56.100 0.039 0.000 0.959 55 R CB -0.808 29.521 30.300 0.047 0.000 0.856 55 R HN 0.462 nan 8.270 nan 0.000 0.437 56 G N 0.402 109.220 108.800 0.029 0.000 2.418 56 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 56 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 56 G C 1.472 176.394 174.900 0.037 0.000 1.158 56 G CA 0.664 45.782 45.100 0.029 0.000 0.771 56 G HN 0.137 nan 8.290 nan 0.000 0.545 57 V N 0.639 120.572 119.914 0.030 0.000 2.358 57 V HA -0.108 4.012 4.120 0.000 0.000 0.246 57 V C 2.660 178.799 176.094 0.075 0.000 1.047 57 V CA 1.575 63.900 62.300 0.041 0.000 1.035 57 V CB -0.385 31.444 31.823 0.010 0.000 0.658 57 V HN 0.358 nan 8.190 nan 0.000 0.452 58 L N 0.403 121.659 121.223 0.056 0.000 2.083 58 L HA -0.162 4.178 4.340 0.000 0.000 0.209 58 L C 2.380 179.333 176.870 0.139 0.000 1.083 58 L CA 2.130 57.021 54.840 0.085 0.000 0.752 58 L CB -0.762 41.324 42.059 0.045 0.000 0.899 58 L HN 0.245 nan 8.230 nan 0.000 0.433 59 K N -1.188 119.266 120.400 0.090 0.000 2.057 59 K HA -0.131 4.189 4.320 0.000 0.000 0.207 59 K C 1.892 178.538 176.600 0.077 0.000 1.049 59 K CA 1.725 58.057 56.287 0.075 0.000 0.931 59 K CB -0.084 32.445 32.500 0.048 0.000 0.714 59 K HN 0.289 nan 8.250 nan 0.000 0.440 60 V N 0.950 120.914 119.914 0.083 0.000 2.427 60 V HA -0.209 3.911 4.120 0.000 0.000 0.248 60 V C 1.966 178.110 176.094 0.084 0.000 1.051 60 V CA 1.681 64.022 62.300 0.067 0.000 1.048 60 V CB -0.544 31.317 31.823 0.064 0.000 0.666 60 V HN 0.326 nan 8.190 nan 0.000 0.456 61 F N 0.361 120.310 119.950 -0.001 0.000 2.102 61 F HA -0.171 4.356 4.527 0.000 0.000 0.298 61 F C 2.031 177.830 175.800 -0.001 0.000 1.105 61 F CA 1.738 59.737 58.000 -0.002 0.000 1.239 61 F CB -0.164 38.834 39.000 -0.004 0.000 0.991 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 L N -0.066 121.219 121.223 0.103 0.000 2.056 62 L HA -0.175 4.165 4.340 0.000 0.000 0.207 62 L C 2.370 179.198 176.870 -0.069 0.000 1.078 62 L CA 1.511 56.352 54.840 0.002 0.000 0.749 62 L CB -0.797 41.315 42.059 0.088 0.000 0.901 62 L HN 0.163 nan 8.230 nan 0.000 0.433 63 E N 0.129 120.308 120.200 -0.036 0.000 2.085 63 E HA -0.218 4.132 4.350 0.000 0.000 0.194 63 E C 1.921 178.473 176.600 -0.080 0.000 0.994 63 E CA 1.240 57.615 56.400 -0.041 0.000 0.801 63 E CB -0.164 29.525 29.700 -0.019 0.000 0.743 63 E HN 0.475 nan 8.360 nan 0.000 0.453 64 N N 0.465 119.093 118.700 -0.120 0.000 2.120 64 N HA -0.120 4.620 4.740 0.000 0.000 0.188 64 N C 1.999 177.396 175.510 -0.188 0.000 1.024 64 N CA 0.974 53.935 53.050 -0.148 0.000 0.852 64 N CB -0.270 38.118 38.487 -0.166 0.000 1.003 64 N HN 0.022 nan 8.380 nan 0.000 0.424 65 V N 1.722 121.457 119.914 -0.298 0.000 2.323 65 V HA -0.092 4.028 4.120 0.000 0.000 0.244 65 V C 2.323 178.347 176.094 -0.117 0.000 1.041 65 V CA 1.006 63.151 62.300 -0.258 0.000 1.025 65 V CB -0.328 31.249 31.823 -0.410 0.000 0.656 65 V HN 0.184 nan 8.190 nan 0.000 0.451 66 I N -0.056 120.455 120.570 -0.098 0.000 2.226 66 I HA -0.257 3.913 4.170 0.000 0.000 0.245 66 I C 2.751 178.852 176.117 -0.026 0.000 1.100 66 I CA 1.722 62.997 61.300 -0.042 0.000 1.374 66 I CB -0.468 37.514 38.000 -0.030 0.000 1.057 66 I HN 0.260 nan 8.210 nan 0.000 0.413 67 R N 1.229 121.703 120.500 -0.043 0.000 2.094 67 R HA -0.252 4.088 4.340 0.000 0.000 0.239 67 R C 1.800 178.075 176.300 -0.042 0.000 1.137 67 R CA 2.528 58.605 56.100 -0.040 0.000 0.943 67 R CB -0.298 29.971 30.300 -0.050 0.000 0.850 67 R HN 0.267 nan 8.270 nan 0.000 0.433 68 D N 0.039 120.411 120.400 -0.046 0.000 2.144 68 D HA -0.095 4.545 4.640 0.000 0.000 0.199 68 D C 1.755 178.090 176.300 0.058 0.000 0.984 68 D CA 1.540 55.509 54.000 -0.052 0.000 0.834 68 D CB -0.233 40.561 40.800 -0.011 0.000 0.955 68 D HN 0.441 nan 8.370 nan 0.000 0.465 69 A N 0.296 123.189 122.820 0.121 0.000 1.877 69 A HA -0.147 4.173 4.320 0.000 0.000 0.216 69 A C 2.452 180.130 177.584 0.155 0.000 1.186 69 A CA 1.295 53.449 52.037 0.196 0.000 0.620 69 A CB -0.840 18.210 19.000 0.084 0.000 0.822 69 A HN 0.146 nan 8.150 nan 0.000 0.443 70 V N -0.166 119.789 119.914 0.069 0.000 2.407 70 V HA -0.230 3.890 4.120 0.000 0.000 0.248 70 V C 2.714 178.835 176.094 0.046 0.000 1.055 70 V CA 2.438 64.769 62.300 0.051 0.000 1.049 70 V CB -1.217 30.618 31.823 0.020 0.000 0.662 70 V HN 0.615 nan 8.190 nan 0.000 0.455 71 T N -1.140 113.409 114.554 -0.008 0.000 2.788 71 T HA -0.201 4.149 4.350 0.000 0.000 0.268 71 T C 1.696 176.380 174.700 -0.026 0.000 1.044 71 T CA 1.705 63.764 62.100 -0.068 0.000 1.139 71 T CB -0.349 68.400 68.868 -0.197 0.000 0.867 71 T HN 0.547 nan 8.240 nan 0.000 0.454 72 Y N 1.207 121.543 120.300 0.060 0.000 2.314 72 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 72 Y C 2.956 178.926 175.900 0.116 0.000 1.129 72 Y CA 0.783 58.940 58.100 0.096 0.000 1.201 72 Y CB -0.409 38.121 38.460 0.117 0.000 0.999 72 Y HN 0.165 nan 8.280 nan 0.000 0.541 73 T N -0.142 114.549 114.554 0.229 0.000 2.614 73 T HA -0.191 4.159 4.350 0.000 0.000 0.263 73 T C 1.573 176.345 174.700 0.120 0.000 1.055 73 T CA 1.715 63.903 62.100 0.145 0.000 1.162 73 T CB -0.348 68.575 68.868 0.093 0.000 0.863 73 T HN 0.364 nan 8.240 nan 0.000 0.414 74 E N 0.121 120.378 120.200 0.094 0.000 2.114 74 E HA -0.267 4.083 4.350 0.000 0.000 0.199 74 E C 2.098 178.746 176.600 0.080 0.000 1.008 74 E CA 1.662 58.102 56.400 0.066 0.000 0.810 74 E CB -0.281 29.447 29.700 0.046 0.000 0.739 74 E HN 0.589 nan 8.360 nan 0.000 0.456 75 H N 0.024 119.119 119.070 0.041 0.000 2.421 75 H HA -0.010 4.546 4.556 0.000 0.000 0.298 75 H C 1.614 176.977 175.328 0.057 0.000 1.087 75 H CA 1.523 57.597 56.048 0.043 0.000 1.330 75 H CB 0.041 29.834 29.762 0.053 0.000 1.388 75 H HN 0.153 nan 8.280 nan 0.000 0.526 76 A N 0.066 122.956 122.820 0.118 0.000 2.238 76 A HA 0.107 4.427 4.320 0.000 0.000 0.208 76 A C 0.711 178.297 177.584 0.004 0.000 1.177 76 A CA 0.457 52.533 52.037 0.065 0.000 0.804 76 A CB -0.247 18.832 19.000 0.132 0.000 0.823 76 A HN 0.549 nan 8.150 nan 0.000 0.482 77 K N -1.009 119.382 120.400 -0.015 0.000 3.117 77 K HA -0.175 4.145 4.320 0.000 0.000 0.269 77 K C -0.091 176.512 176.600 0.006 0.000 1.098 77 K CA 0.901 57.178 56.287 -0.017 0.000 0.785 77 K CB -1.262 31.216 32.500 -0.037 0.000 1.242 77 K HN 0.654 nan 8.250 nan 0.000 0.491 78 R N 0.089 120.604 120.500 0.025 0.000 2.856 78 R HA 0.392 4.732 4.340 0.000 0.000 0.258 78 R C 0.612 176.927 176.300 0.025 0.000 1.066 78 R CA -0.898 55.218 56.100 0.026 0.000 1.045 78 R CB 0.851 31.173 30.300 0.037 0.000 1.178 78 R HN -0.023 nan 8.270 nan 0.000 0.499 79 K N 0.311 120.724 120.400 0.021 0.000 2.469 79 K HA 0.184 4.504 4.320 0.000 0.000 0.204 79 K C -0.737 175.875 176.600 0.019 0.000 1.047 79 K CA 0.202 56.500 56.287 0.018 0.000 1.072 79 K CB 1.490 33.997 32.500 0.013 0.000 0.863 79 K HN 0.471 nan 8.250 nan 0.000 0.530 80 T N 1.122 115.689 114.554 0.022 0.000 2.847 80 T HA 0.227 4.577 4.350 0.000 0.000 0.291 80 T C -0.200 174.514 174.700 0.024 0.000 0.998 80 T CA -0.488 61.624 62.100 0.020 0.000 0.967 80 T CB 2.337 71.215 68.868 0.017 0.000 0.954 80 T HN -0.240 nan 8.240 nan 0.000 0.441 81 V N 4.985 124.912 119.914 0.022 0.000 2.479 81 V HA 0.291 4.411 4.120 0.000 0.000 0.281 81 V C 1.227 177.326 176.094 0.007 0.000 1.031 81 V CA -0.215 62.099 62.300 0.022 0.000 1.038 81 V CB 0.306 32.140 31.823 0.018 0.000 0.981 81 V HN 1.077 nan 8.190 nan 0.000 0.478 82 T N 2.529 117.083 114.554 -0.000 0.000 2.927 82 T HA 0.617 4.967 4.350 0.000 0.000 0.281 82 T C 1.297 175.962 174.700 -0.058 0.000 0.998 82 T CA -0.091 61.995 62.100 -0.023 0.000 1.019 82 T CB 1.841 70.693 68.868 -0.028 0.000 1.061 82 T HN 0.653 nan 8.240 nan 0.000 0.518 83 A N 1.675 124.462 122.820 -0.056 0.000 1.917 83 A HA -0.065 4.255 4.320 0.000 0.000 0.219 83 A C 2.364 179.849 177.584 -0.165 0.000 1.182 83 A CA 1.595 53.587 52.037 -0.075 0.000 0.633 83 A CB -0.935 18.075 19.000 0.018 0.000 0.819 83 A HN 0.784 nan 8.150 nan 0.000 0.448 84 M N 0.008 119.467 119.600 -0.235 0.000 2.159 84 M HA -0.118 4.363 4.480 0.000 0.000 0.263 84 M C 1.390 177.322 176.300 -0.614 0.000 1.063 84 M CA 1.301 56.281 55.300 -0.534 0.000 1.110 84 M CB -1.528 30.745 32.600 -0.546 0.000 1.374 84 M HN 0.368 nan 8.290 nan 0.000 0.411 85 D N 0.012 120.249 120.400 -0.273 0.000 2.117 85 D HA -0.099 4.542 4.640 0.000 0.000 0.197 85 D C 2.277 178.527 176.300 -0.082 0.000 0.987 85 D CA 1.057 54.986 54.000 -0.118 0.000 0.829 85 D CB -0.207 40.616 40.800 0.038 0.000 0.961 85 D HN 0.171 nan 8.370 nan 0.000 0.460 86 V N 0.622 120.474 119.914 -0.104 0.000 2.307 86 V HA -0.179 3.941 4.120 0.000 0.000 0.245 86 V C 2.688 178.727 176.094 -0.092 0.000 1.045 86 V CA 0.891 63.144 62.300 -0.078 0.000 1.024 86 V CB -0.431 31.324 31.823 -0.113 0.000 0.651 86 V HN 0.042 nan 8.190 nan 0.000 0.449 87 V N -0.782 119.031 119.914 -0.167 0.000 2.332 87 V HA -0.329 3.791 4.120 0.000 0.000 0.248 87 V C 2.165 178.247 176.094 -0.021 0.000 1.055 87 V CA 2.308 64.537 62.300 -0.117 0.000 1.038 87 V CB -0.771 30.948 31.823 -0.172 0.000 0.651 87 V HN 0.583 nan 8.190 nan 0.000 0.450 88 Y N -0.204 120.003 120.300 -0.156 0.000 2.293 88 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 88 Y C 2.530 178.395 175.900 -0.058 0.000 1.137 88 Y CA 0.542 58.491 58.100 -0.252 0.000 1.202 88 Y CB -0.312 37.697 38.460 -0.753 0.000 0.990 88 Y HN 0.283 nan 8.280 nan 0.000 0.537 89 A N 0.455 123.383 122.820 0.179 0.000 1.898 89 A HA -0.150 4.170 4.320 0.000 0.000 0.216 89 A C 2.159 179.802 177.584 0.100 0.000 1.181 89 A CA 1.267 53.441 52.037 0.227 0.000 0.620 89 A CB -0.978 18.110 19.000 0.146 0.000 0.819 89 A HN 0.445 nan 8.150 nan 0.000 0.442 90 L N -0.638 120.616 121.223 0.053 0.000 2.046 90 L HA -0.200 4.140 4.340 0.000 0.000 0.208 90 L C 2.634 179.544 176.870 0.068 0.000 1.077 90 L CA 1.935 56.797 54.840 0.038 0.000 0.747 90 L CB -0.432 41.652 42.059 0.041 0.000 0.896 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 K N 0.962 121.421 120.400 0.098 0.000 2.063 91 K HA -0.217 4.103 4.320 0.000 0.000 0.208 91 K C 2.246 178.896 176.600 0.083 0.000 1.048 91 K CA 1.674 58.022 56.287 0.100 0.000 0.928 91 K CB -0.019 32.558 32.500 0.129 0.000 0.713 91 K HN 0.347 nan 8.250 nan 0.000 0.442 92 R N -0.402 120.156 120.500 0.097 0.000 2.276 92 R HA -0.010 4.330 4.340 0.000 0.000 0.203 92 R C 1.075 177.400 176.300 0.042 0.000 1.017 92 R CA 0.600 56.745 56.100 0.074 0.000 1.010 92 R CB 0.054 30.415 30.300 0.101 0.000 0.900 92 R HN 0.169 nan 8.270 nan 0.000 0.469 93 Q N 0.685 120.505 119.800 0.034 0.000 2.322 93 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 93 Q C 0.737 176.756 176.000 0.032 0.000 0.923 93 Q CA 0.714 56.523 55.803 0.010 0.000 0.949 93 Q CB 1.048 29.766 28.738 -0.033 0.000 1.039 93 Q HN 0.703 nan 8.270 nan 0.000 0.496 94 G N 1.984 110.808 108.800 0.040 0.000 2.155 94 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 94 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 94 G C 0.442 175.371 174.900 0.050 0.000 0.983 94 G CA 0.157 45.282 45.100 0.041 0.000 0.676 94 G HN 0.336 nan 8.290 nan 0.000 0.528 95 R N 0.967 121.505 120.500 0.064 0.000 3.335 95 R HA 0.244 4.584 4.340 0.000 0.000 0.337 95 R C 0.305 176.644 176.300 0.065 0.000 1.283 95 R CA -0.022 56.124 56.100 0.077 0.000 1.246 95 R CB 0.157 30.543 30.300 0.143 0.000 1.464 95 R HN 0.286 nan 8.270 nan 0.000 0.607 96 T N 1.943 116.528 114.554 0.051 0.000 2.830 96 T HA -0.106 4.244 4.350 0.000 0.000 0.282 96 T C -0.030 174.699 174.700 0.047 0.000 1.024 96 T CA 0.647 62.787 62.100 0.065 0.000 1.144 96 T CB 0.300 69.201 68.868 0.056 0.000 1.035 96 T HN 0.147 nan 8.240 nan 0.000 0.507 97 L N 4.642 125.941 121.223 0.127 0.000 2.362 97 L HA 0.565 4.905 4.340 0.000 0.000 0.275 97 L C -1.508 175.587 176.870 0.376 0.000 0.998 97 L CA -0.795 54.145 54.840 0.166 0.000 0.820 97 L CB 1.134 43.267 42.059 0.124 0.000 1.270 97 L HN 0.466 nan 8.230 nan 0.000 0.415 98 Y N 3.624 124.010 120.300 0.143 0.000 2.342 98 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 98 Y C 1.123 177.106 175.900 0.137 0.000 1.067 98 Y CA -1.081 57.090 58.100 0.118 0.000 1.128 98 Y CB 1.920 40.417 38.460 0.063 0.000 1.200 98 Y HN 0.753 nan 8.280 nan 0.000 0.464 99 G N 2.000 110.904 108.800 0.173 0.000 2.145 99 G HA2 -0.225 3.736 3.960 0.000 0.000 0.176 99 G HA3 -0.225 3.736 3.960 0.000 0.000 0.176 99 G C -0.328 174.293 174.900 -0.465 0.000 1.013 99 G CA -0.290 44.725 45.100 -0.142 0.000 0.689 99 G HN 0.488 nan 8.290 nan 0.000 0.506 100 F N 0.437 120.388 119.950 0.002 0.000 2.859 100 F HA 0.541 5.068 4.527 0.000 0.000 0.324 100 F C 1.165 176.931 175.800 -0.057 0.000 1.158 100 F CA 0.254 58.240 58.000 -0.023 0.000 1.147 100 F CB 1.237 40.225 39.000 -0.020 0.000 1.137 100 F HN 0.990 nan 8.300 nan 0.000 0.516 101 G N -0.359 108.474 108.800 0.056 0.000 2.459 101 G HA2 0.436 4.396 3.960 0.000 0.000 0.685 101 G HA3 0.436 4.396 3.960 0.000 0.000 0.685 101 G C 0.042 174.932 174.900 -0.016 0.000 1.303 101 G CA -0.362 44.735 45.100 -0.005 0.000 0.907 101 G HN 0.905 nan 8.290 nan 0.000 0.632 102 G N 0.000 108.784 108.800 -0.027 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.107 45.100 0.011 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925