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 3foo_1_I DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N -0.167 120.234 120.400 0.002 0.000 2.451 2 D HA 0.470 5.110 4.640 -0.000 0.000 0.259 2 D C 1.314 177.626 176.300 0.021 0.000 1.201 2 D CA -0.559 53.447 54.000 0.009 0.000 1.028 2 D CB 0.211 41.017 40.800 0.011 0.000 1.095 2 D HN 0.406 nan 8.370 nan 0.000 0.539 3 L N -0.492 120.756 121.223 0.041 0.000 1.997 3 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 3 L C 2.208 179.124 176.870 0.077 0.000 1.074 3 L CA 2.015 56.903 54.840 0.080 0.000 0.763 3 L CB -0.393 41.739 42.059 0.121 0.000 0.890 3 L HN 0.476 nan 8.230 nan 0.000 0.434 4 E N -0.399 119.834 120.200 0.056 0.000 2.110 4 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 4 E C 1.791 178.415 176.600 0.040 0.000 0.988 4 E CA 1.374 57.802 56.400 0.047 0.000 0.804 4 E CB -0.130 29.588 29.700 0.031 0.000 0.745 4 E HN 0.478 nan 8.360 nan 0.000 0.458 5 D N 0.172 120.590 120.400 0.030 0.000 2.183 5 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 5 D C 1.457 177.772 176.300 0.025 0.000 0.969 5 D CA 0.605 54.618 54.000 0.023 0.000 0.842 5 D CB -0.147 40.661 40.800 0.014 0.000 0.957 5 D HN 0.123 nan 8.370 nan 0.000 0.484 6 N N 0.302 119.019 118.700 0.028 0.000 2.216 6 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 6 N C 1.862 177.406 175.510 0.055 0.000 1.017 6 N CA 0.540 53.605 53.050 0.025 0.000 0.861 6 N CB -0.121 38.365 38.487 -0.002 0.000 0.986 6 N HN 0.151 nan 8.380 nan 0.000 0.428 7 M N 0.978 120.628 119.600 0.083 0.000 2.117 7 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 7 M C 2.061 178.409 176.300 0.079 0.000 1.065 7 M CA 1.134 56.500 55.300 0.110 0.000 1.114 7 M CB -1.017 31.658 32.600 0.124 0.000 1.361 7 M HN 0.208 nan 8.290 nan 0.000 0.408 8 E N -0.351 119.882 120.200 0.055 0.000 2.153 8 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 8 E C 1.685 178.307 176.600 0.038 0.000 0.988 8 E CA 1.700 58.125 56.400 0.041 0.000 0.811 8 E CB 0.196 29.914 29.700 0.030 0.000 0.746 8 E HN 0.413 nan 8.360 nan 0.000 0.466 9 T N 0.854 115.430 114.554 0.036 0.000 2.701 9 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 9 T C 1.617 176.339 174.700 0.037 0.000 1.040 9 T CA 0.900 63.018 62.100 0.030 0.000 1.147 9 T CB -0.207 68.674 68.868 0.022 0.000 0.865 9 T HN 0.064 nan 8.240 nan 0.000 0.426 10 L N 2.029 123.282 121.223 0.050 0.000 2.043 10 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 10 L C 2.279 179.183 176.870 0.057 0.000 1.075 10 L CA 1.609 56.485 54.840 0.060 0.000 0.752 10 L CB -1.102 41.013 42.059 0.092 0.000 0.891 10 L HN 0.238 nan 8.230 nan 0.000 0.432 11 N N -0.725 118.011 118.700 0.061 0.000 2.171 11 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 11 N C 1.475 177.008 175.510 0.039 0.000 1.021 11 N CA 1.276 54.359 53.050 0.056 0.000 0.854 11 N CB -0.051 38.472 38.487 0.060 0.000 0.994 11 N HN 0.269 nan 8.380 nan 0.000 0.426 12 D N -0.260 120.160 120.400 0.033 0.000 2.144 12 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 12 D C 1.265 177.578 176.300 0.022 0.000 0.978 12 D CA 0.954 54.968 54.000 0.025 0.000 0.833 12 D CB -0.438 40.374 40.800 0.021 0.000 0.961 12 D HN 0.400 nan 8.370 nan 0.000 0.470 13 N N -0.086 118.628 118.700 0.024 0.000 2.354 13 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 13 N C 1.617 177.139 175.510 0.019 0.000 1.021 13 N CA 0.011 53.073 53.050 0.020 0.000 0.887 13 N CB 0.046 38.544 38.487 0.019 0.000 0.974 13 N HN -0.011 nan 8.380 nan 0.000 0.437 14 L N 1.343 122.580 121.223 0.024 0.000 2.131 14 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 14 L C 1.595 178.476 176.870 0.018 0.000 1.092 14 L CA 1.665 56.518 54.840 0.021 0.000 0.759 14 L CB -0.104 41.971 42.059 0.026 0.000 0.903 14 L HN 0.032 nan 8.230 nan 0.000 0.435 15 K N -1.528 118.883 120.400 0.019 0.000 2.062 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 15 K C 1.977 178.584 176.600 0.013 0.000 1.051 15 K CA 1.262 57.558 56.287 0.016 0.000 0.941 15 K CB -0.275 32.235 32.500 0.017 0.000 0.719 15 K HN 0.177 nan 8.250 nan 0.000 0.440 16 V N 2.121 122.042 119.914 0.013 0.000 2.287 16 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 16 V C 2.209 178.309 176.094 0.009 0.000 1.053 16 V CA 1.748 64.055 62.300 0.010 0.000 1.027 16 V CB -0.377 31.452 31.823 0.010 0.000 0.646 16 V HN 0.267 nan 8.190 nan 0.000 0.447 17 I N -0.218 120.358 120.570 0.010 0.000 2.151 17 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 17 I C 2.523 178.644 176.117 0.008 0.000 1.080 17 I CA 1.893 63.199 61.300 0.009 0.000 1.339 17 I CB -0.421 37.585 38.000 0.010 0.000 1.039 17 I HN 0.419 nan 8.210 nan 0.000 0.409 18 E N 0.559 120.764 120.200 0.008 0.000 2.110 18 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 18 E C 1.900 178.504 176.600 0.007 0.000 0.988 18 E CA 1.117 57.521 56.400 0.007 0.000 0.804 18 E CB -0.061 29.644 29.700 0.008 0.000 0.745 18 E HN 0.352 nan 8.360 nan 0.000 0.458 19 K N 0.521 120.926 120.400 0.007 0.000 2.487 19 K HA 0.119 4.438 4.320 -0.000 0.000 0.192 19 K C 0.180 176.784 176.600 0.005 0.000 1.027 19 K CA 0.084 56.374 56.287 0.006 0.000 1.054 19 K CB 0.465 32.969 32.500 0.007 0.000 0.824 19 K HN 0.033 nan 8.250 nan 0.000 0.510 20 A N 0.905 123.728 122.820 0.005 0.000 2.462 20 A HA 0.024 4.344 4.320 -0.000 0.000 0.243 20 A C 0.467 178.053 177.584 0.004 0.000 1.076 20 A CA -0.003 52.037 52.037 0.005 0.000 0.773 20 A CB 0.343 19.346 19.000 0.005 0.000 1.010 20 A HN 0.161 nan 8.150 nan 0.000 0.493 21 D N -0.231 120.171 120.400 0.003 0.000 2.423 21 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 21 D C -0.049 176.252 176.300 0.002 0.000 1.068 21 D CA 0.781 54.782 54.000 0.002 0.000 0.860 21 D CB 0.086 40.887 40.800 0.002 0.000 0.992 21 D HN 0.768 nan 8.370 nan 0.000 0.504 22 N N -1.696 117.005 118.700 0.002 0.000 2.525 22 N HA 0.465 5.205 4.740 -0.000 0.000 0.270 22 N C 0.327 175.838 175.510 0.001 0.000 1.321 22 N CA -0.295 52.756 53.050 0.001 0.000 0.797 22 N CB 1.073 39.560 38.487 -0.000 0.000 1.529 22 N HN -0.193 nan 8.380 nan 0.000 0.491 23 A N 0.202 123.021 122.820 -0.000 0.000 1.969 23 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 23 A C 2.032 179.615 177.584 -0.002 0.000 1.169 23 A CA 1.813 53.850 52.037 -0.001 0.000 0.635 23 A CB -1.404 17.594 19.000 -0.003 0.000 0.810 23 A HN 0.892 nan 8.150 nan 0.000 0.445 24 A N -0.681 122.137 122.820 -0.003 0.000 1.972 24 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 24 A C 2.093 179.677 177.584 -0.001 0.000 1.169 24 A CA 1.661 53.696 52.037 -0.003 0.000 0.635 24 A CB -0.443 18.555 19.000 -0.004 0.000 0.810 24 A HN 0.659 nan 8.150 nan 0.000 0.446 25 Q N -0.616 119.185 119.800 0.000 0.000 2.049 25 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 25 Q C 2.147 178.149 176.000 0.004 0.000 0.971 25 Q CA 1.587 57.391 55.803 0.002 0.000 0.833 25 Q CB -0.298 28.442 28.738 0.003 0.000 0.896 25 Q HN 0.487 nan 8.270 nan 0.000 0.434 26 V N 1.457 121.373 119.914 0.004 0.000 2.287 26 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 26 V C 2.260 178.358 176.094 0.006 0.000 1.053 26 V CA 2.010 64.313 62.300 0.006 0.000 1.027 26 V CB -0.597 31.230 31.823 0.006 0.000 0.646 26 V HN 0.332 nan 8.190 nan 0.000 0.447 27 K N 0.114 120.516 120.400 0.003 0.000 2.063 27 K HA -0.293 4.027 4.320 -0.000 0.000 0.208 27 K C 1.977 178.578 176.600 0.002 0.000 1.048 27 K CA 2.237 58.525 56.287 0.002 0.000 0.928 27 K CB -0.309 32.189 32.500 -0.004 0.000 0.713 27 K HN 0.514 nan 8.250 nan 0.000 0.442 28 D N -0.221 120.180 120.400 0.002 0.000 2.144 28 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 28 D C 1.629 177.932 176.300 0.005 0.000 0.978 28 D CA 1.325 55.326 54.000 0.002 0.000 0.833 28 D CB 0.021 40.822 40.800 0.002 0.000 0.961 28 D HN 0.325 nan 8.370 nan 0.000 0.470 29 A N 0.141 122.965 122.820 0.006 0.000 1.872 29 A HA -0.033 4.286 4.320 -0.000 0.000 0.214 29 A C 2.437 180.027 177.584 0.010 0.000 1.187 29 A CA 1.023 53.066 52.037 0.009 0.000 0.614 29 A CB -0.894 18.112 19.000 0.010 0.000 0.826 29 A HN 0.332 nan 8.150 nan 0.000 0.442 30 L N -0.405 120.824 121.223 0.010 0.000 2.079 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 30 L C 2.759 179.636 176.870 0.010 0.000 1.081 30 L CA 1.746 56.593 54.840 0.011 0.000 0.752 30 L CB -0.897 41.169 42.059 0.011 0.000 0.896 30 L HN 0.355 nan 8.230 nan 0.000 0.433 31 T N -0.510 114.049 114.554 0.008 0.000 2.720 31 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 31 T C 1.892 176.595 174.700 0.006 0.000 1.037 31 T CA 1.367 63.471 62.100 0.006 0.000 1.144 31 T CB -0.104 68.766 68.868 0.003 0.000 0.864 31 T HN 0.315 nan 8.240 nan 0.000 0.444 32 K N 0.549 120.953 120.400 0.007 0.000 2.148 32 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 32 K C 2.329 178.935 176.600 0.010 0.000 1.050 32 K CA 0.973 57.264 56.287 0.007 0.000 0.942 32 K CB -0.178 32.327 32.500 0.008 0.000 0.724 32 K HN 0.334 nan 8.250 nan 0.000 0.446 33 M N 0.062 119.671 119.600 0.014 0.000 2.175 33 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 33 M C 2.285 178.597 176.300 0.019 0.000 1.063 33 M CA 1.366 56.678 55.300 0.021 0.000 1.119 33 M CB -0.148 32.467 32.600 0.025 0.000 1.377 33 M HN 0.079 nan 8.290 nan 0.000 0.415 34 R N 0.343 120.851 120.500 0.013 0.000 2.080 34 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 34 R C 2.282 178.582 176.300 -0.001 0.000 1.137 34 R CA 1.842 57.948 56.100 0.010 0.000 0.943 34 R CB -0.382 29.923 30.300 0.008 0.000 0.846 34 R HN 0.386 nan 8.270 nan 0.000 0.431 35 A N 0.546 123.363 122.820 -0.005 0.000 1.902 35 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 35 A C 2.298 179.864 177.584 -0.030 0.000 1.181 35 A CA 1.804 53.831 52.037 -0.015 0.000 0.623 35 A CB -0.687 18.307 19.000 -0.010 0.000 0.818 35 A HN 0.503 nan 8.150 nan 0.000 0.443 36 A N -0.236 122.572 122.820 -0.021 0.000 1.933 36 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 36 A C 2.495 180.033 177.584 -0.076 0.000 1.175 36 A CA 2.007 54.025 52.037 -0.032 0.000 0.628 36 A CB -0.972 18.028 19.000 -0.001 0.000 0.814 36 A HN 1.041 nan 8.150 nan 0.000 0.444 37 A N -0.194 122.599 122.820 -0.045 0.000 1.877 37 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 37 A C 2.135 179.577 177.584 -0.237 0.000 1.186 37 A CA 1.529 53.522 52.037 -0.073 0.000 0.620 37 A CB -0.602 18.448 19.000 0.084 0.000 0.822 37 A HN 0.469 nan 8.150 nan 0.000 0.443 38 L N -0.933 120.216 121.223 -0.123 0.000 2.201 38 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 38 L C 2.193 178.969 176.870 -0.157 0.000 1.105 38 L CA 1.511 56.283 54.840 -0.113 0.000 0.775 38 L CB -0.399 41.633 42.059 -0.044 0.000 0.913 38 L HN 0.418 nan 8.230 nan 0.000 0.440 39 D N -0.144 120.162 120.400 -0.156 0.000 2.194 39 D HA -0.088 4.551 4.640 -0.000 0.000 0.204 39 D C 2.141 178.318 176.300 -0.205 0.000 0.964 39 D CA 1.020 54.938 54.000 -0.136 0.000 0.846 39 D CB 0.270 41.018 40.800 -0.086 0.000 0.962 39 D HN 0.214 nan 8.370 nan 0.000 0.490 40 A N -0.059 122.538 122.820 -0.371 0.000 1.970 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 40 A C 2.081 179.270 177.584 -0.658 0.000 1.170 40 A CA 0.966 52.709 52.037 -0.491 0.000 0.645 40 A CB -0.594 18.040 19.000 -0.610 0.000 0.816 40 A HN 0.282 nan 8.150 nan 0.000 0.447 41 Q N -0.026 119.251 119.800 -0.872 0.000 2.291 41 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 41 Q C 1.337 177.314 176.000 -0.039 0.000 0.976 41 Q CA 1.427 56.982 55.803 -0.414 0.000 0.875 41 Q CB -0.078 28.517 28.738 -0.239 0.000 0.927 41 Q HN 0.673 nan 8.270 nan 0.000 0.450 42 K N -0.596 119.760 120.400 -0.073 0.000 2.459 42 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 42 K C 0.051 176.665 176.600 0.022 0.000 1.030 42 K CA 0.201 56.482 56.287 -0.010 0.000 1.026 42 K CB 0.510 32.990 32.500 -0.033 0.000 0.809 42 K HN 0.055 nan 8.250 nan 0.000 0.504 43 A N 1.112 123.968 122.820 0.060 0.000 2.312 43 A HA 0.338 4.658 4.320 -0.000 0.000 0.326 43 A C -0.339 177.268 177.584 0.040 0.000 1.172 43 A CA -0.511 51.561 52.037 0.057 0.000 0.821 43 A CB 0.847 19.884 19.000 0.062 0.000 1.166 43 A HN 0.011 nan 8.150 nan 0.000 0.493 44 T N 5.329 119.846 114.554 -0.062 0.000 2.729 44 T HA 0.449 4.798 4.350 -0.000 0.000 0.296 44 T C -2.306 172.260 174.700 -0.224 0.000 0.928 44 T CA -0.600 61.384 62.100 -0.194 0.000 1.045 44 T CB 0.480 69.270 68.868 -0.130 0.000 0.902 44 T HN 0.553 nan 8.240 nan 0.000 0.500 45 P HA 0.193 nan 4.420 nan 0.000 0.271 45 P C -2.206 175.004 177.300 -0.151 0.000 1.218 45 P CA -1.617 61.319 63.100 -0.273 0.000 0.780 45 P CB 0.548 31.964 31.700 -0.472 0.000 0.901 46 P HA -0.161 nan 4.420 nan 0.000 0.216 46 P C 1.213 178.496 177.300 -0.029 0.000 1.153 46 P CA 1.817 64.897 63.100 -0.032 0.000 0.858 46 P CB -0.027 31.671 31.700 -0.004 0.000 0.789 47 K N -1.137 119.258 120.400 -0.008 0.000 2.442 47 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 47 K C 1.327 177.927 176.600 0.001 0.000 1.042 47 K CA 0.781 57.081 56.287 0.021 0.000 0.958 47 K CB -0.497 32.053 32.500 0.084 0.000 0.766 47 K HN 0.194 nan 8.250 nan 0.000 0.474 48 L N -0.242 120.938 121.223 -0.071 0.000 2.959 48 L HA 0.167 4.507 4.340 -0.000 0.000 0.259 48 L C 0.855 177.663 176.870 -0.103 0.000 1.185 48 L CA -0.067 54.710 54.840 -0.105 0.000 0.998 48 L CB 0.304 42.217 42.059 -0.243 0.000 1.337 48 L HN 0.123 nan 8.230 nan 0.000 0.555 49 E N 1.100 121.254 120.200 -0.077 0.000 2.204 49 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 49 E C 0.982 177.554 176.600 -0.047 0.000 0.990 49 E CA 1.456 57.818 56.400 -0.065 0.000 0.821 49 E CB 0.117 29.788 29.700 -0.048 0.000 0.750 49 E HN 0.600 nan 8.360 nan 0.000 0.477 50 D N 0.436 120.815 120.400 -0.035 0.000 2.339 50 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 50 D C 0.395 176.681 176.300 -0.023 0.000 1.050 50 D CA 0.178 54.163 54.000 -0.024 0.000 0.856 50 D CB 0.174 40.966 40.800 -0.014 0.000 0.922 50 D HN -0.140 nan 8.370 nan 0.000 0.518 51 K N 1.084 121.464 120.400 -0.034 0.000 2.174 51 K HA 0.194 4.513 4.320 -0.000 0.000 0.275 51 K C 0.151 176.734 176.600 -0.028 0.000 1.015 51 K CA -0.440 55.830 56.287 -0.028 0.000 0.933 51 K CB 1.767 34.246 32.500 -0.036 0.000 1.025 51 K HN -0.030 nan 8.250 nan 0.000 0.463 52 S N 2.826 118.516 115.700 -0.016 0.000 2.560 52 S HA 0.067 4.537 4.470 -0.000 0.000 0.284 52 S C -1.264 173.328 174.600 -0.014 0.000 1.327 52 S CA -1.123 57.070 58.200 -0.013 0.000 1.055 52 S CB 0.405 63.602 63.200 -0.005 0.000 0.868 52 S HN 0.355 nan 8.310 nan 0.000 0.506 53 P HA -0.014 nan 4.420 nan 0.000 0.230 53 P C 0.390 177.690 177.300 0.001 0.000 1.158 53 P CA 0.746 63.841 63.100 -0.008 0.000 0.769 53 P CB 0.107 31.805 31.700 -0.004 0.000 0.807 54 D N -0.324 120.077 120.400 0.001 0.000 2.350 54 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 54 D C 0.282 176.587 176.300 0.008 0.000 1.031 54 D CA 0.129 54.132 54.000 0.005 0.000 0.861 54 D CB -0.070 40.731 40.800 0.003 0.000 0.926 54 D HN 0.093 nan 8.370 nan 0.000 0.520 55 S N 0.503 116.207 115.700 0.007 0.000 2.566 55 S HA 0.052 4.522 4.470 -0.000 0.000 0.280 55 S C -1.605 173.009 174.600 0.024 0.000 1.343 55 S CA -0.915 57.293 58.200 0.014 0.000 1.036 55 S CB 0.813 64.019 63.200 0.010 0.000 0.866 55 S HN -0.013 nan 8.310 nan 0.000 0.526 56 P HA -0.133 nan 4.420 nan 0.000 0.216 56 P C 1.066 178.410 177.300 0.074 0.000 1.153 56 P CA 1.315 64.446 63.100 0.050 0.000 0.858 56 P CB 0.015 31.747 31.700 0.053 0.000 0.789 57 E N -1.511 118.738 120.200 0.082 0.000 2.072 57 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 57 E C 2.058 178.644 176.600 -0.023 0.000 0.985 57 E CA 1.165 57.633 56.400 0.113 0.000 0.801 57 E CB -0.678 29.111 29.700 0.148 0.000 0.750 57 E HN 0.145 nan 8.360 nan 0.000 0.452 58 M N -0.043 119.541 119.600 -0.026 0.000 2.156 58 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 58 M C 2.292 178.626 176.300 0.057 0.000 1.067 58 M CA 0.974 56.257 55.300 -0.028 0.000 1.131 58 M CB -0.801 31.779 32.600 -0.033 0.000 1.368 58 M HN 0.290 nan 8.290 nan 0.000 0.416 59 C N 0.549 119.876 119.300 0.045 0.000 2.432 59 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 59 C C 2.438 177.464 174.990 0.059 0.000 1.249 59 C CA 1.391 60.439 59.018 0.050 0.000 1.725 59 C CB -1.221 26.538 27.740 0.031 0.000 2.028 59 C HN 0.597 nan 8.230 nan 0.000 0.477 60 D N -0.277 120.166 120.400 0.072 0.000 2.117 60 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 60 D C 1.866 178.206 176.300 0.066 0.000 0.987 60 D CA 1.173 55.230 54.000 0.096 0.000 0.829 60 D CB -0.325 40.582 40.800 0.179 0.000 0.961 60 D HN 0.462 nan 8.370 nan 0.000 0.460 61 F N 1.063 120.892 119.950 -0.202 0.000 2.069 61 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 61 F C 2.193 177.956 175.800 -0.061 0.000 1.113 61 F CA 2.099 59.915 58.000 -0.306 0.000 1.214 61 F CB -0.656 38.053 39.000 -0.486 0.000 0.978 61 F HN 0.035 nan 8.300 nan 0.000 0.474 62 A N 0.048 122.953 122.820 0.141 0.000 2.019 62 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 62 A C 2.293 179.928 177.584 0.086 0.000 1.164 62 A CA 1.470 53.608 52.037 0.167 0.000 0.644 62 A CB -1.445 17.661 19.000 0.176 0.000 0.805 62 A HN 0.533 nan 8.150 nan 0.000 0.449 63 A N -0.446 122.387 122.820 0.022 0.000 1.968 63 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 63 A C 2.347 179.931 177.584 -0.001 0.000 1.169 63 A CA 1.553 53.614 52.037 0.040 0.000 0.638 63 A CB -1.229 17.790 19.000 0.031 0.000 0.812 63 A HN 0.684 nan 8.150 nan 0.000 0.446 64 G N -0.707 107.990 108.800 -0.172 0.000 2.469 64 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 64 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 64 G C 1.364 176.040 174.900 -0.372 0.000 1.150 64 G CA 1.217 46.116 45.100 -0.335 0.000 0.763 64 G HN 0.510 nan 8.290 nan 0.000 0.561 65 F N -0.384 119.484 119.950 -0.137 0.000 2.259 65 F HA 0.064 4.591 4.527 0.000 0.000 0.298 65 F C 2.455 178.248 175.800 -0.012 0.000 1.088 65 F CA 1.092 59.035 58.000 -0.096 0.000 1.358 65 F CB -0.318 38.608 39.000 -0.124 0.000 1.040 65 F HN 0.187 nan 8.300 nan 0.000 0.505 66 H N 0.746 119.866 119.070 0.083 0.000 2.319 66 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 66 H C 2.156 177.490 175.328 0.010 0.000 1.092 66 H CA 1.987 58.060 56.048 0.040 0.000 1.302 66 H CB -0.161 29.615 29.762 0.024 0.000 1.373 66 H HN -0.000 nan 8.280 nan 0.000 0.497 67 I N -0.078 120.469 120.570 -0.037 0.000 2.142 67 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 67 I C 2.541 178.601 176.117 -0.094 0.000 1.078 67 I CA 0.890 62.131 61.300 -0.100 0.000 1.343 67 I CB -1.396 36.563 38.000 -0.068 0.000 1.046 67 I HN 0.316 nan 8.210 nan 0.000 0.405 68 L N 0.678 121.862 121.223 -0.065 0.000 2.043 68 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 68 L C 2.531 179.392 176.870 -0.016 0.000 1.075 68 L CA 1.635 56.454 54.840 -0.035 0.000 0.752 68 L CB -0.499 41.558 42.059 -0.004 0.000 0.891 68 L HN -0.025 nan 8.230 nan 0.000 0.432 69 V N -0.433 119.477 119.914 -0.006 0.000 2.427 69 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 69 V C 2.540 178.601 176.094 -0.056 0.000 1.051 69 V CA 1.694 63.986 62.300 -0.013 0.000 1.048 69 V CB -1.351 30.478 31.823 0.011 0.000 0.666 69 V HN 0.642 nan 8.190 nan 0.000 0.456 70 G N -1.163 107.565 108.800 -0.119 0.000 2.418 70 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 70 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 70 G C 1.496 176.353 174.900 -0.072 0.000 1.158 70 G CA 0.728 45.755 45.100 -0.120 0.000 0.771 70 G HN 0.530 nan 8.290 nan 0.000 0.545 71 Q N -0.336 119.425 119.800 -0.065 0.000 2.079 71 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 71 Q C 2.581 178.567 176.000 -0.024 0.000 0.974 71 Q CA 0.878 56.655 55.803 -0.044 0.000 0.840 71 Q CB -0.175 28.536 28.738 -0.044 0.000 0.898 71 Q HN 0.513 nan 8.270 nan 0.000 0.430 72 I N 1.065 121.625 120.570 -0.017 0.000 2.286 72 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 72 I C 1.543 177.662 176.117 0.005 0.000 1.115 72 I CA 1.070 62.369 61.300 -0.002 0.000 1.392 72 I CB -0.146 37.858 38.000 0.006 0.000 1.065 72 I HN 0.149 nan 8.210 nan 0.000 0.418 73 D N 0.641 121.040 120.400 -0.002 0.000 2.144 73 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 73 D C 1.776 178.095 176.300 0.031 0.000 0.984 73 D CA 1.144 55.151 54.000 0.012 0.000 0.834 73 D CB -0.334 40.465 40.800 -0.001 0.000 0.955 73 D HN 0.297 nan 8.370 nan 0.000 0.465 74 D N 0.473 120.874 120.400 0.003 0.000 2.084 74 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 74 D C 2.011 178.332 176.300 0.036 0.000 0.990 74 D CA 1.413 55.411 54.000 -0.004 0.000 0.826 74 D CB -0.356 40.423 40.800 -0.035 0.000 0.971 74 D HN 0.141 nan 8.370 nan 0.000 0.453 75 A N 0.877 123.711 122.820 0.024 0.000 2.015 75 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 75 A C 2.135 179.746 177.584 0.046 0.000 1.163 75 A CA 0.633 52.688 52.037 0.030 0.000 0.646 75 A CB -0.508 18.500 19.000 0.014 0.000 0.806 75 A HN 0.214 nan 8.150 nan 0.000 0.448 76 L N -0.912 120.341 121.223 0.050 0.000 2.109 76 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 76 L C 2.315 179.221 176.870 0.060 0.000 1.086 76 L CA 2.598 57.464 54.840 0.043 0.000 0.760 76 L CB -1.098 40.981 42.059 0.033 0.000 0.910 76 L HN 0.716 nan 8.230 nan 0.000 0.437 77 H N -0.180 118.885 119.070 -0.008 0.000 2.290 77 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 77 H C 2.354 177.678 175.328 -0.006 0.000 1.087 77 H CA 2.350 58.393 56.048 -0.008 0.000 1.291 77 H CB -0.004 29.753 29.762 -0.009 0.000 1.369 77 H HN 0.260 nan 8.280 nan 0.000 0.492 78 L N -0.024 121.321 121.223 0.204 0.000 1.989 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 78 L C 2.963 179.856 176.870 0.039 0.000 1.071 78 L CA 1.145 56.058 54.840 0.122 0.000 0.749 78 L CB -0.818 41.292 42.059 0.086 0.000 0.890 78 L HN 0.463 nan 8.230 nan 0.000 0.431 79 A N 0.202 123.037 122.820 0.025 0.000 1.948 79 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 79 A C 2.033 179.605 177.584 -0.019 0.000 1.177 79 A CA 2.503 54.542 52.037 0.003 0.000 0.636 79 A CB -0.964 18.039 19.000 0.005 0.000 0.815 79 A HN 0.532 nan 8.150 nan 0.000 0.449 80 N N -0.526 118.147 118.700 -0.045 0.000 2.166 80 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 80 N C 1.519 176.979 175.510 -0.084 0.000 1.019 80 N CA 1.369 54.372 53.050 -0.079 0.000 0.856 80 N CB -0.132 38.273 38.487 -0.137 0.000 0.993 80 N HN 0.620 nan 8.380 nan 0.000 0.426 81 E N -0.663 119.485 120.200 -0.086 0.000 2.511 81 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 81 E C 0.723 177.309 176.600 -0.024 0.000 1.066 81 E CA 0.280 56.647 56.400 -0.056 0.000 0.871 81 E CB 0.200 29.881 29.700 -0.032 0.000 0.863 81 E HN 0.449 nan 8.360 nan 0.000 0.520 82 G N 2.309 111.097 108.800 -0.019 0.000 2.137 82 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 82 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 82 G C 0.078 174.978 174.900 -0.000 0.000 1.002 82 G CA -0.017 45.077 45.100 -0.009 0.000 0.702 82 G HN 0.144 nan 8.290 nan 0.000 0.515 83 K N 1.061 121.465 120.400 0.007 0.000 2.229 83 K HA 0.429 4.749 4.320 -0.000 0.000 0.247 83 K C 1.794 178.401 176.600 0.013 0.000 1.117 83 K CA -0.206 56.089 56.287 0.013 0.000 1.036 83 K CB 0.955 33.469 32.500 0.024 0.000 1.654 83 K HN 0.148 nan 8.250 nan 0.000 0.405 84 V N 1.892 121.811 119.914 0.008 0.000 2.233 84 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 84 V C 2.040 178.138 176.094 0.008 0.000 1.050 84 V CA 1.518 63.822 62.300 0.007 0.000 1.010 84 V CB -0.393 31.433 31.823 0.004 0.000 0.637 84 V HN 0.618 nan 8.190 nan 0.000 0.444 85 K N 0.500 120.904 120.400 0.007 0.000 2.063 85 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 85 K C 2.191 178.795 176.600 0.007 0.000 1.048 85 K CA 1.705 57.996 56.287 0.006 0.000 0.928 85 K CB -0.300 32.202 32.500 0.005 0.000 0.713 85 K HN 0.721 nan 8.250 nan 0.000 0.442 86 E N 0.879 121.085 120.200 0.009 0.000 2.152 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 86 E C 1.972 178.580 176.600 0.013 0.000 0.983 86 E CA 1.062 57.468 56.400 0.010 0.000 0.818 86 E CB -0.203 29.505 29.700 0.014 0.000 0.758 86 E HN 0.252 nan 8.360 nan 0.000 0.467 87 A N 1.772 124.602 122.820 0.016 0.000 1.898 87 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 87 A C 2.242 179.833 177.584 0.010 0.000 1.181 87 A CA 1.482 53.529 52.037 0.017 0.000 0.620 87 A CB -0.503 18.508 19.000 0.018 0.000 0.819 87 A HN 0.226 nan 8.150 nan 0.000 0.442 88 Q N -0.786 119.019 119.800 0.008 0.000 2.119 88 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 88 Q C 2.355 178.357 176.000 0.003 0.000 0.972 88 Q CA 1.221 57.027 55.803 0.006 0.000 0.847 88 Q CB -0.317 28.424 28.738 0.005 0.000 0.903 88 Q HN 0.692 nan 8.270 nan 0.000 0.433 89 A N 0.797 123.618 122.820 0.002 0.000 1.929 89 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 89 A C 2.228 179.810 177.584 -0.004 0.000 1.176 89 A CA 1.322 53.359 52.037 -0.001 0.000 0.628 89 A CB -0.516 18.484 19.000 -0.001 0.000 0.816 89 A HN 0.374 nan 8.150 nan 0.000 0.444 90 A N -0.023 122.796 122.820 -0.002 0.000 1.898 90 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 90 A C 2.478 180.058 177.584 -0.007 0.000 1.181 90 A CA 1.814 53.847 52.037 -0.006 0.000 0.620 90 A CB -0.945 18.054 19.000 -0.002 0.000 0.819 90 A HN 0.970 nan 8.150 nan 0.000 0.442 91 A N -0.201 122.618 122.820 -0.001 0.000 1.908 91 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 91 A C 1.986 179.567 177.584 -0.004 0.000 1.181 91 A CA 1.926 53.962 52.037 -0.001 0.000 0.627 91 A CB -0.606 18.397 19.000 0.004 0.000 0.818 91 A HN 0.651 nan 8.150 nan 0.000 0.445 92 E N -0.268 119.929 120.200 -0.004 0.000 2.118 92 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 92 E C 2.075 178.668 176.600 -0.012 0.000 0.992 92 E CA 1.463 57.859 56.400 -0.006 0.000 0.804 92 E CB -0.154 29.544 29.700 -0.004 0.000 0.741 92 E HN 0.762 nan 8.360 nan 0.000 0.458 93 Q N -0.190 119.601 119.800 -0.015 0.000 2.369 93 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 93 Q C 2.202 178.184 176.000 -0.030 0.000 0.963 93 Q CA 0.532 56.322 55.803 -0.022 0.000 0.894 93 Q CB 0.050 28.775 28.738 -0.022 0.000 0.965 93 Q HN 0.394 nan 8.270 nan 0.000 0.475 94 L N 0.610 121.816 121.223 -0.028 0.000 2.131 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 94 L C 2.107 178.947 176.870 -0.051 0.000 1.092 94 L CA 1.135 55.952 54.840 -0.037 0.000 0.759 94 L CB -0.428 41.616 42.059 -0.025 0.000 0.903 94 L HN 0.109 nan 8.230 nan 0.000 0.435 95 K N -0.246 120.131 120.400 -0.039 0.000 2.211 95 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 95 K C 2.021 178.581 176.600 -0.066 0.000 1.047 95 K CA 1.758 58.018 56.287 -0.045 0.000 0.935 95 K CB -0.416 32.072 32.500 -0.021 0.000 0.728 95 K HN 0.422 nan 8.250 nan 0.000 0.452 96 T N 0.458 114.976 114.554 -0.060 0.000 2.821 96 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 96 T C 1.950 176.593 174.700 -0.094 0.000 1.046 96 T CA 1.657 63.718 62.100 -0.064 0.000 1.139 96 T CB -0.371 68.467 68.868 -0.049 0.000 0.871 96 T HN 0.227 nan 8.240 nan 0.000 0.454 97 T N 1.374 115.864 114.554 -0.106 0.000 2.904 97 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 97 T C 2.330 176.898 174.700 -0.220 0.000 1.059 97 T CA 0.869 62.884 62.100 -0.142 0.000 1.137 97 T CB -0.699 68.093 68.868 -0.127 0.000 0.879 97 T HN 0.477 nan 8.240 nan 0.000 0.467 98 C N 1.888 121.047 119.300 -0.235 0.000 2.462 98 C HA -0.033 4.427 4.460 -0.000 0.000 0.278 98 C C 2.673 177.301 174.990 -0.603 0.000 1.253 98 C CA 0.355 59.119 59.018 -0.422 0.000 1.713 98 C CB -1.395 26.186 27.740 -0.265 0.000 2.049 98 C HN 0.648 nan 8.230 nan 0.000 0.477 99 N N 1.329 119.858 118.700 -0.286 0.000 2.120 99 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 99 N C 1.893 177.333 175.510 -0.117 0.000 1.024 99 N CA 1.244 54.205 53.050 -0.149 0.000 0.852 99 N CB -0.225 38.227 38.487 -0.059 0.000 1.003 99 N HN 0.527 nan 8.380 nan 0.000 0.424 100 A N 0.551 123.294 122.820 -0.128 0.000 1.902 100 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 100 A C 2.517 180.046 177.584 -0.093 0.000 1.181 100 A CA 1.132 53.112 52.037 -0.096 0.000 0.623 100 A CB -1.139 17.809 19.000 -0.087 0.000 0.818 100 A HN 0.549 nan 8.150 nan 0.000 0.443 101 C N -0.750 118.475 119.300 -0.125 0.000 2.446 101 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 101 C C 2.550 177.606 174.990 0.110 0.000 1.275 101 C CA 1.316 60.321 59.018 -0.021 0.000 1.727 101 C CB -1.608 26.046 27.740 -0.144 0.000 2.010 101 C HN 0.748 nan 8.230 nan 0.000 0.486 102 H N -0.528 118.554 119.070 0.020 0.000 2.319 102 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 102 H C 2.354 177.679 175.328 -0.005 0.000 1.092 102 H CA 1.869 57.939 56.048 0.037 0.000 1.302 102 H CB -0.197 29.582 29.762 0.027 0.000 1.373 102 H HN 0.461 nan 8.280 nan 0.000 0.497 103 Q N 0.766 120.615 119.800 0.083 0.000 2.152 103 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 103 Q C 1.999 177.946 176.000 -0.089 0.000 0.985 103 Q CA 1.633 57.433 55.803 -0.005 0.000 0.863 103 Q CB 0.151 28.871 28.738 -0.029 0.000 0.904 103 Q HN 0.366 nan 8.270 nan 0.000 0.422 104 K N -1.772 118.509 120.400 -0.199 0.000 2.044 104 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 104 K C 1.080 177.370 176.600 -0.517 0.000 1.045 104 K CA 1.144 57.114 56.287 -0.529 0.000 0.951 104 K CB 0.207 32.090 32.500 -1.028 0.000 0.738 104 K HN 0.253 nan 8.250 nan 0.000 0.443 105 Y N -0.523 119.854 120.300 0.128 0.000 2.426 105 Y HA 0.227 4.777 4.550 0.000 0.000 0.249 105 Y C 1.000 176.975 175.900 0.126 0.000 1.103 105 Y CA -0.775 57.413 58.100 0.146 0.000 1.256 105 Y CB 0.669 39.297 38.460 0.279 0.000 1.208 105 Y HN -0.118 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.633 120.500 0.222 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.174 56.100 0.124 0.000 0.921 106 R CB 0.000 30.317 30.300 0.029 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535